Professor Malcolm Heggie

Professor of Physical and Computational Chemistry

Email:
Phone: Work: 01483 68 3541
Room no: 16 AZ 03

Further information

Research Interests

Analysing and predicting the behaviour of materials of technological and geological importance with first principles modelling.

'From first principles' is the proudest claim of theory - effectively it means we do not need experimental input. The tremendous advances in computer hardware and software mean that this approach is now feasible. It can be applied generally, but most importantly for problems which are intractable experimentally, like understanding the behaviour of materials in extreme environments like inside a nuclear reactor or a planetary interior.

The strength of the first principles approach is its independence. Two methods, experiment and theory, which arrive at the same answer independently provide convincing proof that a given result is right. In practice, theory always has to be informed at some level by experiment, because the number of theoretically possible options that would need to be tested otherwise would tend to the infinite.

Experiment also is the final arbiter of correctness. As Richard Feynman said:

“In general we look for a new law by the following process: first we guess it. Then we compute the consequences of the guess to see what if this is right. If this law that we guessed is right  we see what it would imply and then we compare those computation results to nature. If it disagrees with experiment it’s wrong. In that simple statement is the key to science. It doesn’t make any difference how beautiful your guess is. It doesn’t make any difference how smart you are, who made the guess or what his name is. If it disagrees with experiment it’s wrong that’s all there is to it”

In studying radiation damage in graphite we came to the conclusion that the historic model of atomic displacement was not the only way that the crystal responds, but rather the graphite layers (graphenes) must buckle and fold as well. Our model invokes a key role for basal slip in graphite. We are currently computing the consequences of this 'guess' to see whether it is right and leading a consortium of experimental and theoretical research teams in Huddersfield, Leeds, Manchester, Nottingham and Salford to prove or falsify the theory.

Radiation damage in graphite is not only a field of demonstrable social and economic impact, but it is a field rich in concepts for graphene and carbon nanotube research, which also forms part of our portfolio.

Publications

Journal articles

  • Latham CD, Heggie MI, Alatalo M, Öberg S, Briddon PR. (2013) 'The contribution made by lattice vacancies to the Wigner effect in radiation-damaged graphite'. Institute of Physics Journal of Physics: Condensed Matter, 25 (13) Article number 135403
    doi: 10.1088/0953-8984/25/13/13540
  • Latham CD, Heggie MI, Alatalo M, Oberg S, Briddon PR. (2013) 'The contribution made by lattice vacancies to the Wigner effect in radiation-damaged graphite.'. J Phys Condens Matter, England: 25 (13)
    doi: 10.1088/0953-8984/25/13/135403
  • Young P, Sheehan G, Boone J, Heggie MI. (2013) 'A 2D dislocation dynamic approach to simulating dimensional change in irradiated graphite using anisotropic strain theory'. Physica Status Solidi (C) Current Topics in Solid State Physics, 10 (1), pp. 133-136.
    doi: 10.1002/pssc.201200540
  • Rydén J, Heggie M, Öberg S, Rayson M, Briddon P. (2013) 'Hydrogen storage in the manganese containing metal-organic framework MOF-73'. Microporous and Mesoporous Materials, 165, pp. 205-209.
    doi: 10.1016/j.micromeso.2012.08.024
  • Seabourne CR, Brydson R, Scott AJ, Heggie MI, Latham CD. (2012) 'Electron microscopy of nuclear graphite: A modelling approach'. Journal of Physics: Conference Series, 371
    doi: 10.1088/1742-6596/371/1/012061
  • Ly DQ, Paramonov L, Makatsoris C, Ramsden J, Wright H, Holliman N, Davidson C, Heggie M, Hagon J. (2011) 'The Matter Compiler-towards atomically precise engineering and manufacture'. Nanotechnology Perceptions, 7 (3), pp. 199-217.
  • Cox SF, Lord JS, McKenzie I, Adjizian JJ, Heggie MI, Jayasooriya UA, Grinter R, Reid ID. (2011) 'Muonium chemistry and spin dynamics in sulphur, modelling interstitial hydrogen.'. J Phys Condens Matter, England: 23 (31)
    doi: 10.1088/0953-8984/23/31/315801
  • Ivanovskaya VV, Zobelli A, Wagner P, Heggie MI, Briddon PR, Rayson MJ, Ewels CP. (2011) 'Low energy graphene edge termination via small diameter nanotube formation'. American Physical Society Physical Review Letters, 107 (6)
    doi: 10.1103/PhysRevLett.107.065502
    Full text is available at: http://epubs.surrey.ac.uk/745280/

    Abstract

    We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We determine the critical tube size and formation barrier and compare with density functional simulations of other edge terminations including a new reconstructed Klein edge. Simulated high resolution electron microscopy images show why such rolled edges may be difficult to detect. Rolled zigzag edges serve as metallic conduction channels, separated from the neighbouring bulk graphene by a chain of insulating sp$^3$-carbon atoms, and introduce Van Hove singularities into the graphene density of states.

  • Heggie MI, Davidson C, Haffenden G, Suarez-Martinez I. (2011) 'Buckle, ruck and tuck: A proposed new model for the response of graphite to neutron irradiation'. Journal of Nuclear Materials, 413 (3), pp. 150-155.
    doi: 10.1016/j.jnucmat.2011.04.015
  • Heggie MI, Latham CD. (2011) 'The atomic-, nano-, and mesoscale origins of graphite's response to energetic particles'. RSC Theoretical and Computational Chemistry Series, , pp. 377-413.
  • Heggie MI. (2011) 'Journal of Physics: Conference Series: Preface'. Journal of Physics: Conference Series, 281 (1)
    doi: 10.1088/1742-6596/281/1/011001
  • Latham CD, Haffenden GL, Heggie MI, Suarez-Martinez I, Ewels CP. (2010) 'Comment on "increase in specific heat and possible hindered rotation of interstitial C2 molecules in neutron-irradiated graphite"'. Physical Review B - Condensed Matter and Materials Physics, 82 (5)
    doi: 10.1103/PhysRevB.82.056101
    Full text is available at: http://epubs.surrey.ac.uk/741005/

    Abstract

    Iwata and Watanabe's model for the observed low-temperature specific heat of neutron-irradiated graphite assumes that self-interstitial atoms exist as clusters of nearly free C2 molecules. We suggest that their hypothesis is not supported by other experiments and theory, including our own calculations. Not only is it inconsistent with the long-known kinetics of interstitial prismatic dislocation loop formation, density-functional theory shows that the di-interstitial is covalently bonded to the host crystal. In such calculations no prior assumptions are made about the nature of the bonding, covalent or otherwise. © 2010 The American Physical Society.

  • Latham CD, Heggie MI, Gámez JA, Suárez-Martínez I, Ewels CP, Briddon PR. (2008) 'The di-interstitial in graphite'. Journal of Physics Condensed Matter, 20 (39)
    doi: 10.1088/0953-8984/20/39/395220
  • Savini G, Suarez-Martinez I, Haffenden G, Heggie MI, Marocchi A, Öberg S. (2007) 'Anomaly enhancement of the dislocation velocity in SiC'. Physica B: Condensed Matter, 401-402, pp. 62-66.
    doi: 10.1016/j.physb.2007.08.114
  • Telling RH, Heggie MI. (2007) 'Radiation defects in graphite'. Philosophical Magazine, 87 (31), pp. 4797-4846.
    doi: 10.1080/14786430701210023
  • Suarez-Martinez I, Savini G, Zobellil A, Heggie M. (2007) 'Dislocations in carbon nanotube walls.'. J Nanosci Nanotechnol, United States: 7 (10), pp. 3417-3420.
  • Campanera JM, Savini G, Suarez-Martinez I, Heggie MI. (2007) 'Density functional calculations on the intricacies of Moiré patterns on graphite'. Physical Review B - Condensed Matter and Materials Physics, 75 (23)
    doi: 10.1103/PhysRevB.75.235449
  • Savini G, Heggie MI, Öberg S, Briddon PR. (2007) 'Electrical activity and migration of 90° partial dislocations in SiC'. New Journal of Physics, 9
    doi: 10.1088/1367-2630/9/1/001
  • Suarez-Martinez I, El-Barbary AA, Savini G, Heggie MI. (2007) 'First-principles simulations of boron diffusion in graphite.'. Phys Rev Lett, United States: 98 (1)
  • Savini G, Heggie MI, Blumenau AT, Öberg S. (2007) 'Structure and energy of partial dislocations in wurtzite-GaN'. Physica Status Solidi (C) Current Topics in Solid State Physics, 4 (8), pp. 2945-2949.
    doi: 10.1002/pssc.200675482
  • Suarez-Martinez I, Savini G, Haffenden G, Campanera J-M, Heggie MI. (2007) 'Dislocations of Burgers vector c/2 in graphite'. Physica Status Solidi (C) Current Topics in Solid State Physics, 4 (8), pp. 2958-2962.
    doi: 10.1002/pssc.200675445
  • Savini G, El-Barbary AA, Heggie MI, Oberg S. (2007) 'Partial dislocations under forward bias in SiC'. Materials Science Forum, 556-557, pp. 279-282.
  • Savini G, Heggie MI, Öberg S. (2007) 'Core structures and kink migrations of partial dislocations in 4H-SiC'. Faraday Discussions, 134, pp. 353-367.
    doi: 10.1039/b603920k
  • Bichoutskaia E, Heggie MI, Lozovik YE, Popov AM. (2006) 'Multi-walled nanotubes: CommensurateIncommensurate phase transition and NEMS applications'. Fullerenes Nanotubes and Carbon Nanostructures, 14 (2-3), pp. 131-140.
    doi: 10.1080/15363830600663412
  • Bichoutskaia E, Heggie MI, Lozovik YE, Popov AM. (2006) 'Diffusion of walls in double-walled carbon nanotubes'. Fullerenes Nanotubes and Carbon Nanostructures, 14 (2-3), pp. 215-220.
    doi: 10.1080/15363830600728074
  • Ewels CP, Van Lier G, Charlier JC, Heggie MI, Briddon PR. (2006) 'Pattern formation on carbon nanotube surfaces.'. Phys Rev Lett, United States: 96 (21)
  • El-Barbary AA, Ewels CP, Heggie MI, Trasobares S, Stephan O, Okotrub AV, Bulusheva LG, Fall CJ. (2006) 'Electron spectroscopy of carbon materials: Experiment and theory'. Journal of Physics: Conference Series, 26 (1), pp. 149-152.
    doi: 10.1088/1742-6596/26/1/035
  • Bichoutskaia E, Heggie MI, Popov AM, Lozovik YE. (2006) 'Interwall interaction and elastic properties of carbon nanotubes'. Physical Review B - Condensed Matter and Materials Physics, 73 (4)
    doi: 10.1103/PhysRevB.73.045435
  • Goss JP, Briddon PR, Jones R, Heggie MI. (2006) 'Platelets and the 110 a0 4 {001} stacking fault in diamond'. Physical Review B - Condensed Matter and Materials Physics, 73 (11)
    doi: 10.1103/PhysRevB.73.115204
  • Savini G, Heggie MI, Öberg S. (2006) 'Peierls barriers and core properties of partial dislocations in SiC'. Materials Science Forum, 527-529 (PART 1), pp. 359-362.
  • Suarez-Martinez I, Savini G, Heggie MI. (2006) 'First principles modelling of scroll-to-nanotube defect: Screw-type dislocation'. Materials Science Forum, 527-529 (PART 2), pp. 1583-1586.
  • Jones R, Heggie MI, Goss JP. (2005) 'Comment on "a/[110] stacking fault model for platelets in diamond".'. Phys Rev Lett, United States: 95 (13)
  • Rosa AL, El-Barbary AA, Heggie MI, Briddon PR. (2005) 'Structural and thermodynamic properties of water related defects in α-quartz'. Physics and Chemistry of Minerals, 32 (5-6), pp. 323-331.
    doi: 10.1007/s00269-005-0005-6
  • Tournus F, Latil S, Charlier J-C, Heggie MI. (2005) 'π-stacking interaction between carbon nanotubes and organic molecules'. Physical Review B - Condensed Matter and Materials Physics, 72 (7)
    doi: 10.1103/PhysRevB.72.075431
  • Scarle S, Ewels CP, Heggie MI. (2005) 'Simulation of the delamination of thin films'. European Physical Journal B, 46 (4), pp. 529-534.
    doi: 10.1140/epjb/e2005-00285-1
  • Bichoutskaia E, El-Barbary A, Heggie MI, Popov AM, Lozovik YE. (2005) 'Ab initio study of relative motion of walls in carbon nanotubes'. Physical Review B - Condensed Matter and Materials Physics, 71 (11)
    doi: 10.1103/PhysRevB.71.113403
  • Campanera JM, Heggie MI, Taylor R. (2005) 'Analysis of polyaddition levels in i-Sc3NC80.'. J Phys Chem B, United States: 109 (9), pp. 4024-4031.
    doi: 10.1021/jp040557r
  • Savini G, Heggie MI, Ewels CP, Martsinovich N, Jones R, Blumenau AT. (2005) 'Structure and energy of the 90° partial dislocations in wurtzite-GaN'. Materials Science Forum, 483-485, pp. 1057-1060.
  • Martsinovich N, Martínez IS, Heggie MI. (2005) 'First principles modelling of (100) H-induced platelets in silicon'. Physica Status Solidi C: Conferences, 2 (6), pp. 1771-1780.
    doi: 10.1002/pssc.200460502
  • Vougioukalakis GC, Prassides K, Campanera JM, Heggie MI, Orfanopoulos M. (2004) 'Open-cage fullerene derivatives with 15-membered-ring orifices.'. J Org Chem, United States: 69 (13), pp. 4524-4526.
    doi: 10.1021/jo049842x
  • Scarle S, Ewels CP, Heggie MI, Martsinovich N. (2004) 'Linewise kinetic Monte Carlo study of silicon dislocation dynamics'. Physical Review B - Condensed Matter and Materials Physics, 69 (7), pp. 752091-752099.
  • Martsinovich N, Rosa AL, Heggie MI, Briddon PR. (2004) 'First principles calculations of hydrogen aggregation in silicon'. Defect and Diffusion Forum, 230-232, pp. 81-91.
  • Bulusheva LG, Okotrub AV, Dettlaff-Weglikowska U, Roth S, Heggie MI. (2004) 'Electronic structure and arrangement of purified HiPco carbon nanotubes'. Carbon, 42 (5-6), pp. 1095-1098.
    doi: 10.1016/j.carbon.2003.12.008
  • Martsinovich N, Rosa AL, Heggie MI, Ewels CP, Briddon PR. (2003) 'Density-functional theory calculations on H defects in Si'. Physica B: Condensed Matter, 340-342, pp. 654-658.
    doi: 10.1016/j.physb.2003.09.105
  • Martsinovich N, Heggie MI, Ewels CP. (2003) 'First-principles calculations on the structure of hydrogen aggregates in silicon and diamond'. Journal of Physics Condensed Matter, 15 (39)
    doi: 10.1088/0953-8984/15/39/006
  • El-Barbary AA, Telling RH, Ewels CP, Heggie MI, Briddon PR. (2003) 'Structure and energetics of the vacancy in graphite'. Physical Review B - Condensed Matter and Materials Physics, 68 (14), pp. 1441071-1441077.
  • Ewels CP, Telling RH, El-Barbary AA, Heggie MI, Briddon PR. (2003) 'Metastable Frenkel pair defect in graphite: source of Wigner energy?'. Phys Rev Lett, United States: 91 (2)
  • Telling RH, Heggie MI. (2003) 'Stacking fault and dislocation glide on the basal plane of graphite'. Philosophical Magazine Letters, 83 (7), pp. 411-421.
    doi: 10.1080/0950083031000137839
  • Telling RH, Ewels CP, El-Barbary AA, Heggie MI. (2003) 'Wigner defects bridge the graphite gap.'. Nat Mater, England: 2 (5), pp. 333-337.
    doi: 10.1038/nmat876
  • Cousins CSG, Heggie MI. (2003) 'Elasticity of carbon allotropes. III. Hexagonal graphite: Review of data, previous calculations, and a fit to a modified anharmonic Keating model'. Physical Review B - Condensed Matter and Materials Physics, 67 (2), pp. 241091-2410912.
  • Blumenau AT, Elsner J, Frauenheim T, Fall CJ, Jones R, Heggie MI. (2003) 'A theoretical investigation of dislocations in cubic and hexagonal gallium nitride'. Physica Status Solidi C: Conferences, 0 (6 SPEC. ISS.), pp. 1684-1709.
    doi: 10.1002/pssc.200303126
  • Heggie MI, Ewels CP, Martsinovich N, Scarle S, Jones R, Goss JP, Hourahine B, Briddon PR. (2002) 'Glide dislocations in diamond: First-principles calculations of similarities with and differences from silicon and the effects of hydrogen'. Journal of Physics Condensed Matter, 14 (48), pp. 12689-12696.
    doi: 10.1088/0953-8984/14/48/304
  • Jones R, Fall CJ, Gutiérrez-Sosa A, Bangert U, Heggie MI, Blumenau AT, Frauenheim T, Briddon PR. (2002) 'Calculated and experimental low-loss electron energy loss spectra of dislocations in diamond and GaN'. Journal of Physics Condensed Matter, 14 (48), pp. 12793-12800.
    doi: 10.1088/0953-8984/14/48/318
  • Blumenau AT, Frauenheim T, Fall CJ, Jones R, Heggie MI, Briddon PR, Öberg S. (2002) 'Straight and kinked 90° partial dislocations in diamond and 3C-SiC'. Journal of Physics Condensed Matter, 14 (48), pp. 12741-12747.
    doi: 10.1088/0953-8984/14/48/311
  • Gutiérrez-Sosa A, Bangert U, Harvey AJ, Fall CJ, Jones R, Briddon PR, Heggie MI. (2002) 'Band-gap-related energies of threading dislocations and quantum wells in group-III nitride films as derived from electron energy loss spectroscopy'. Physical Review B - Condensed Matter and Materials Physics, 66 (3), pp. 353021-3530210.
  • Fall CJ, Jones R, Briddon PR, Blumenau AT, Frauenheim T, Heggie MI. (2002) 'Influence of dislocations on electron energy-loss spectra in gallium nitride'. Physical Review B - Condensed Matter and Materials Physics, 65 (24), pp. 2453041-2453048.
  • Blumenau AT, Heggie MI, Fall CJ, Jones R, Frauenheim T. (2002) 'Dislocations in diamond: Core structures and energies'. Physical Review B - Condensed Matter and Materials Physics, 65 (20), pp. 2052051-2052058.
  • Goss JP, Jones R, Heggie MI, Ewels CP, Briddon PR, Öberg S. (2002) 'Theory of hydrogen in diamond'. Physical Review B - Condensed Matter and Materials Physics, 65 (11), pp. 1152071-11520713.
  • Bulusheva LG, Okotrub AV, Kuznetsov VL, Chuvilin AL, Butenko YV, Heggie MI. (2002) 'Topology and electronic structure of onion-like carbon and graphite/diamond nanocomposites'. Materials Research Society Symposium - Proceedings, 703, pp. 381-386.
  • Fall CJ, Jones R, Briddon PR, Blumenau AT, Frauenheim T, Heggie MI. (2002) 'Theory of electron energy loss spectroscopy and its application to threading edge dislocations in GaN'. Materials Research Society Symposium - Proceedings, 693, pp. 585-595.
  • Ewels CP, Heggie MI, Briddon PR. (2001) 'Adatoms and nanoengineering of carbon'.
    doi: 10.1016/S0009-2614(01)01371-9
  • Scarle S, Martsinovich N, Ewels CP, Heggie MI. (2001) 'Kinetic Monte Carlo study of dislocation motion in silicon: Soliton model and hydrogen enhanced glide'. Physica B: Condensed Matter, 308-310, pp. 493-496.
    doi: 10.1016/S0921-4526(01)00820-1
  • Okotrub AV, Bulusheva LG, Kuznetsov VL, Butenko YV, Chuvilin AL, Heggie MI. (2001) 'X-ray emission studies of the valence band of nanodiamonds annealed at different temperatures'. Journal of Physical Chemistry A, 105 (42), pp. 9781-9787.
    doi: 10.1021/jp011808o
  • Goss JP, Hourahine B, Jones R, Heggie MI, Briddon PR. (2001) 'p-type surface doping of diamond: A first-principles study'. Journal of Physics Condensed Matter, 13 (40), pp. 8973-8978.
    doi: 10.1088/0953-8984/13/40/313
  • Ewels CP, Wilson NT, Heggie MI, Jones R, Briddon PR. (2001) 'Graphitization at diamond dislocation cores'. Journal of Physics Condensed Matter, 13 (40), pp. 8965-8972.
    doi: 10.1088/0953-8984/13/40/312
  • Goss JP, Jones R, Heggie MI, Ewels CP, Briddon PR, Öberg S. (2001) 'First Principles Studies of H in Diamond'. Physica Status Solidi (A) Applied Research, 186 (2), pp. 263-268.
    doi: 10.1002/1521-396X(200108)186:2<263::AID-PSSA263>3.0.CO;2-M
  • Cox SFJ, Cottrell SP, Charlton M, Donnelly PA, Ewels C, Heggie M, Hourahine B. (2001) 'A molecular radical model for hydrogen and muonium in graphite'. Journal of Physics Condensed Matter, 13 (10), pp. 2169-2175.
    doi: 10.1088/0953-8984/13/10/312
  • Heggie MI, Jenkins S, Ewels CP, J emmer P, Jones R, Briddon PR. (2000) 'Theory of dislocations in diamond and silicon and their interaction with hydrogen'. Journal of Physics Condensed Matter, 12 (49), pp. 10263-10270.
    doi: 10.1088/0953-8984/12/49/327
  • Jenkins S, Heggie MI. (2000) 'Quantitative analysis of bonding in 90° partial dislocation in diamond'. Journal of Physics Condensed Matter, 12 (49), pp. 10325-10333.
    doi: 10.1088/0953-8984/12/49/336
  • Blumenau AT, Elsner J, Jones R, Frauenheim T, Heggie MI, Öberg S, Briddon PR. (2000) 'Dislocations in hexagonal and cubic GaN'. Journal of Physics Condensed Matter, 12 (49), pp. 10223-10233.
    doi: 10.1088/0953-8984/12/49/322
  • Jenkins S, Heggie MI, Taylor R. (2000) 'Aromaticity of [60]fullerene derivatives (CX, X = H, F; n = 18, 36) constrained to have planar hexagonal rings'. Journal of the Chemical Society. Perkin Transactions 2, (12), pp. 2415-2419.
  • Ewels CP, Leoni S, Heggie MI, Jemmer P, Hernandez E, Jones R, Briddon PR. (2000) 'Hydrogen interaction with dislocations in Si'. Phys Rev Lett, UNITED STATES: 84 (4), pp. 690-693.
  • Elsner J, Blumenau AT, Frauenheim T, Jones R, Heggie MI. (2000) 'Structural and electronic properties of line defects in gan'. Materials Research Society Symposium - Proceedings, 595
  • Leary P, Ewels CP, Heggie MI, Jones R, Briddon PR. (2000) 'Modelling carbon for industry: Radiolytic oxidation'. Physica Status Solidi (B) Basic Research, 217 (1), pp. 429-447.
  • Elsner J, Blumenau AT, Frauenheim T, Jones R, Heggie MI. (2000) 'Structural and electronic properties of line defects in GaN'. MRS Internet Journal of Nitride Semiconductor Research, 5 (SUPPL. 1)
  • Gutiérrez R, Haugk M, Frauenheim T, Elsner J, Jones R, Heggie MI, Öberg S, Briddon PR. (1999) 'The formation of nanopipes caused by donor impurities in GaN: A theoretical study for the case of oxygen'. Philosophical Magazine Letters, 79 (2-3), pp. 147-152.
  • Jones R, Elsner J, Haugk M, Gutierrez R, Frauenheim TH, Heggie MI, Öberg S, Briddon PR. (1999) 'Interaction of Oxygen with Threading Dislocations in GaN'. Physica Status Solidi (A) Applied Research, 171 (1), pp. 167-173.
  • Elsner J, Haugk M, Jones R, Fraucnheim T, Gutierrez R, Heggie MI. (1999) 'Extended defects in GaN: a theoretical study'. Materials Research Society Symposium - Proceedings, 537
  • Elsner J, Frauenheim T, Haugk M, Gutierrez R, Jones R, Heggie MI. (1999) 'Extended defects in GaN: A theoretical study'. MRS Internet Journal of Nitride Semiconductor Research, 4 (SUPPL. 1)
  • Elsner J, Haugk M, Frauenheim T, Kaukonen M, Heggie MI, Jones R. (1998) 'Domain boundaries on {112̄0} planes in GaN: A theoretical study'. Physical Review B - Condensed Matter and Materials Physics, 58 (23), pp. 15347-15350.
  • Elsner J, Jones R, Haugk M, Gutierrez R, Frauenheim T, Heggie MI, Öberg S, Briddon PR. (1998) 'Effect of oxygen on the growth of (101̄0) GaN surfaces: The formation of nanopipes'. Applied Physics Letters, 73 (24), pp. 3530-3532.
    doi: 10.1063/1.122826
  • Elsner J, Jones R, Sitch PK, Haugk M, Frauenheim T, Heggie MI, Öberg S, Briddon PR. (1998) 'Deep acceptors trapped at threading-edge dislocations in GaN'. Physical Review B - Condensed Matter and Materials Physics, 58 (19), pp. 12571-12574.
  • Jungnickel G, Sitch PK, Frauenheim T, Eggen BR, Heggie MI, Latham CD, Cousins CSG. (1998) 'Nitrogen doping in purely sp2 bonded forms of carbon'. The American Physical Society Physical Review B: Condensed Matter and Materials Physics, 57 (2), pp. R661-R665.
    doi: 10.1103/PhysRevB.57.R661
    Full text is available at: http://epubs.surrey.ac.uk/763795/
  • Elsner J, Jones R, Sitch PK, Porezag VD, Elstner M, Frauenheim T, Heggie MI, Öberg S, Briddon PR. (1997) 'Theory of threading edge and screw dislocations in GaN'. Physical Review Letters, 79 (19), pp. 3672-3675.
  • Sitch PK, Jones R, Öberg S, Heggie MI. (1997) 'An ab initio study of the 90° partial dislocation core in diamond'. Journal de Physique III, 7 (7), pp. 1381-1387.
  • Eggen BR, Heggie MI, Jungnickel G, Latham CD, Jones R, Briddon PR. (1997) 'Carbon atoms catalyse fullerene growth'. Taylor and Francis Fullerene Science and Technology, 5 (4), pp. 727-745.
    doi: 10.1080/15363839708012228
  • Jones R, Frauenheim T, Heggie MI, Öberg S, Briddon PR, Elsner J, Sitch PK. (1997) 'Structural and electrical properties of threading dislocations in GaN'. Materials Science Forum, 258-263 (PART 2), pp. 1203-1210.
  • Eggen BR, Heggie MI, Jungnickel G, Latham CD, Jones R, Briddon PR. (1996) 'Autocatalysis during fullerene growth'. American Association for the Advancement of Science Science, 272 (5258), pp. 87-89.
    doi: 10.1126/science.272.5258.87
  • Heggie MI, Jungnickel G, Latham CD. (1996) 'The theory of CVD diamond growth'. Diamond and Related Materials, 5 (3–5), pp. 236-241.
    doi: 10.1016/0925-9635(95)00450-5
  • Jungnickel G, Heggie MI, Porezag D, Frauenheim T, Lambrecht WRL, Segall B, Angus JC. (1996) 'Graphitization effects on diamond surfaces and the diamond/graphite interface'. Physica Status Solidi (A) Applied Research, 154 (1), pp. 109-125.
  • Heggie MI, Latham CD, Maynard SCP, Jones R. (1996) 'Cooperative polarisation in ice I and the unusual strength of the hydrogen bond'. Chemical Physics Letters, 249 (5-6), pp. 485-490.
  • Eggen BR, Latham CD, Heggie MI, Jones R, Briddon PR. (1996) 'Energetics of fullerene isomer transformation'. Elsevier Synthetic Metals, 77 (1–3), pp. 165-168.
    doi: 10.1016/0379-6779(96)80080-4
  • Jungnickel G, Latham CD, Heggie MI, Frauenheim T. (1996) 'On the graphitization of diamond surfaces: the importance of twins'. Elsevier Diamond and Related Materials, 5 (1), pp. 102-112.
    doi: 10.1016/0925-9635(96)80012-4
    Full text is available at: http://epubs.surrey.ac.uk/745034/

    Abstract

    Ab initio total energy calculations reported recently (M.I. Heggie, C.D. Latham, R. Jones and P.R. Briddon, Phys. Rev. B, 50 (1994) 5937) revealed that the tetrahedrally bonded icosahedral C100 molecule decomposed spontaneously into two concentric fullerenes (C20 and C80). This C100 molecule belongs to a series of structures that may be viewed as the diamond analogues of fullerenes (L. Zeger and E. Kaxiras, Phys. Rev. Lett., 70 (1993) 2920). Since these molecules can be seen to be effectively a heavily twinned molecular diamond, their stability is important in the context of investigating the diamond “111” surface where a twin emerges. We present ab initio self-consistent calculations on a rather small C40H36 molecule representing the core of a twin intersecting two diamond “111” surfaces, and compare the results with those obtained with a non-self-consistent density-functional based tight-binding method. Since the latter is also capable of handling larger and periodic models in a molecular dynamics relaxation, we use it to study the graphitization effect as a function of temperature. We find nearly the same ground state for the small molecule which is clearly due to a graphitization, and find strong surface graphitization for a model of 128 carbon atoms at elevated temperatures. At 2700 K the top layer of this periodic model delaminates completely.

  • Sitch PK, Jones R, Öberg S, Heggie MI. (1995) 'Ab initio investigation of the dislocation structure and activation energy for dislocation motion in silicon carbide.'. Phys Rev B Condens Matter, 52 (7), pp. 4951-4955.
  • Öberg S, Sitch PK, Jones R, Heggie MI. (1995) 'First-principles calculations of the energy barrier to dislocation motion in Si and GaAs.'. Phys Rev B Condens Matter, 51 (19), pp. 13138-13145.
  • Latham CD, Heggie MI. (1995) 'Hypothetical C100 molecule and diamond-graphite interface: unstable and metastable states of carbon'. Elsevier Diamond and Related Materials, 4 (4), pp. 528-531.
    doi: 10.1016/0925-9635(94)05273-5
  • Sitch P, Jones R, Öberg S, Heggie MI. (1994) 'Structures of dislocations in GaAs and their modification by impurities.'. Phys Rev B Condens Matter, 50 (23), pp. 17717-17720.
  • Latham CD, Heggie MI, Jones R, Briddon PR. (1994) 'The energetics of hydrogenic reactions at diamond surfaces calculated by a local spin-density functional theoretical method'. Elsevier Diamond and Related Materials, 3 (11–12), pp. 1370-1374.
    doi: 10.1016/0925-9635(94)90152-X
  • Heggie MI, Latham CD, Jones R, Briddon PR. (1994) 'Instability of tetrahedral bonding for the C100 molecule'. Physical Review B: Condensed Matter and Materials Physics, 50 (9), pp. 5937-5940.
    doi: 10.1103/PhysRevB.50.5937
  • Jones R, Sitch P, Oberg S, Heggie MI. (1994) 'Theory of dislocations in GaAs'. Materials Science Forum, 143-4 (pt 3), pp. 1605-1610.
  • Latham CD, Heggie MI, Jones R. (1993) 'Ab initio energetics of CVD growth reactions on the three low-index surfaces of diamond'. Elsevier Diamond and Related Materials, 2 (12), pp. 1493-1499.
    doi: 10.1016/0925-9635(93)90019-X
  • Estreicher SK, Latham CD, Heggie MI, Jones R, Öberg S. (1992) 'Stable and metastable states of C60H: buckminsterfullerene monohydride'. Elsevier Chemical Physics Letters, 196 (3-4), pp. 311-316.
    doi: 10.1016/0009-2614(92)85973-E
  • Purton J, Catlow CRA, Jones R, Heggie M, Öberg S. (1992) 'LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect'. Physics and Chemistry of Minerals, 18 (6), pp. 389-392.
    doi: 10.1007/BF00199421
  • Heggie MI. (1992) 'A molecular water pump in quartz dislocations'. Nature, 355 (6358), pp. 337-339.
  • Heggie MI. (1992) 'Interstitial string model for defective graphites'. Carbon, 30 (1), pp. 71-74.
  • Heggie M, Jones R, Umerski A. (1991) 'Interaction of impurities with dislocation cores in silicon'. Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 63 (3), pp. 571-584.
  • Heggie MI. (1991) 'Semiclassical interatomic potential for carbon and its application to the self-interstitial in graphite'. Journal of Physics: Condensed Matter, 3 (18), pp. 3065-3079.
    doi: 10.1088/0953-8984/3/18/002
  • Heggie M, Jones R, Umerski A. (1991) 'Pinning effect of phosphorus on dislocation cores in silicon'. Institute of Physics Conference Series, (117), pp. 125-128.
  • Zheng Y, Gandais M, Heggie M. (1988) 'Study of (010)[101] and (001)[110]/2 dislocations in K-feldspars by HRTEM and modelling'. Physics and Chemistry of Minerals, 15 (4), pp. 349-354.
    doi: 10.1007/BF00311039
  • Heggie MI, Zheng Y. (1987) 'PLANAR DEFECTS AND DISSOCIATION OF DISLOCATIONS IN A K FELDSPAR.'. Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 56 (5), pp. 681-688.
  • Heggie M, Jones R. (1986) 'MODELS OF HYDROLYTIC WEAKENING IN QUARTZ.'. Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 53 (5 pt 1)
  • Nylen M, Heggie M, Jones R. (1986) 'PLASTIC STRAIN AND HYDROLYTIC SOFTENING IN alpha -QUARTZ: THE ELECTRON MECHANISM.'. Bulletin of the Academy of Sciences of the U.S.S.R. Physical series, 51 (9), pp. 159-162.
  • Heggie M, Jones R. (1986) 'PLASTIC STRAIN AND HYDROLYTIC SOFTENING IN alpha -QUARTZ: THE GRIGGS-BLACIC-FRANK MECHANISM.'. Bulletin of the Academy of Sciences of the U.S.S.R. Physical series, 51 (9), pp. 154-158.
  • Heggie M. (1986) 'ARE THERE RECONSTRUCTION SOLITONS AT PARTIAL DISLOCATIONS IN SILICON?'. Bulletin of the Academy of Sciences of the U.S.S.R. Physical series, 51 (4), pp. 61-65.
  • Heggie M, Jones R, Nylen M. (1985) '101 OVER BAR 0.'. Philosophical Magazine B: Physics of Condensed Matter; Electronic, Optical and Magnetic Properties, 51 (6), pp. 573-580.
  • Heggie M, Nylen M. (1985) 'DISLOCATIONS WITHOUT DEEP STATES IN alpha -QUARTZ.'. Philosophical Magazine B: Physics of Condensed Matter; Electronic, Optical and Magnetic Properties, 51 (6)
  • Heggie MI. (1985) 'ELECTRICAL ACTIVITY OF DISLOCATIONS IN SILICON-A REEXAMINATION OF HALL EFFECT DATA.'. Institute of Physics Conference Series, (76), pp. 61-66.
  • Heggie M, Nylen M. (1984) 'DISLOCATION CORE STRUCTURES IN alpha QUARTZ DERIVED FROM A VALENCE FORCE POTENTIAL.'. Philosophical Magazine B: Physics of Condensed Matter; Electronic, Optical and Magnetic Properties, 50 (5), pp. 543-555.
  • Heggie M, Jones R. (1983) 'SOLITONS AND THE ELECTRICAL AND MOBILITY PROPERTIES OF DISLOCATIONS IN SILICON.'. Philosophical Magazine B: Physics of Condensed Matter; Electronic, Optical and Magnetic Properties, 48 (4), pp. 365-377.
  • Heggie M, Jones R. (1983) 'CALCULATION OF THE LOCALIZED ELECTRONIC STATES ASSOCIATED WITH STATIC AND MOVING DISLOCATIONS IN SILICON.'. Philosophical Magazine B: Physics of Condensed Matter; Electronic, Optical and Magnetic Properties, 48 (4), pp. 379-390.
  • Heggie MI, Jones R. (1983) 'ENERGY LEVELS AND PROPERTIES OF DEFECTS ON RECONSTRUCTED DISLOCATIONS IN SILICON.'. Journal de Physique (Paris), Colloque, 44 (9), pp. 43-47.
  • Heggie M, Jones R. (1983) 'THEORETICAL INTERPRETATION OF DISLOCATION GLIDE IN SILICON.'. Institute of Physics Conference Series, (67), pp. 45-53.
  • Heggie M, Jones R. (1982) 'GLIDE OF PARTIAL DISLOCATIONS IN SILICON.'. Journal de Physique (Paris), Colloque, 43 (10), pp. 45-50.
  • Heggie M, Jones R. (1981) 'Energy levels in ideal and reconstructed models of a silicon vacancy'. Journal of Physics C: Solid State Physics, 14 (31), pp. 4603-4609.
    doi: 10.1088/0022-3719/14/31/010

Conference papers

  • Heggie MI, Terrones M, Eggen BR, Jungnickel G, Jones R, Latham CD, Briddon PR, Terrones H. (1997) 'LDF calculations on large fullerenes and onions'. Pennington, NJ : The Electrochemical Society Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Montreal, Canada: Fullerenes: Chemistry, Physics, and New Directions IX 4, pp. 1141-1150.
  • Heggie MI, Latham CD, Jones R, Briddon PR. (1995) 'Local density functional modeling of diamond growth and graphitization'. Pennington, NJ : Electrochemical Society Diamond Materials, Reno, Nevada: Fourth International Symposium on Diamond Materials 4, pp. 643-648.

Book chapters

  • Jungnickel G, Sitch PK, Frauenheim T, Cousins CR, Latham CD, Eggen BR, Heggie MI. (2000) 'Effective doping in novel sp² bonded carbon allotropes'. in Riedel R (ed.) Handbook of Ceramic Hard Materials Weinheim, Germany : WILEY-VCH Verlag GmbH , pp. 271-285.
    doi: 10.1002/9783527618217.ch9

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