Prof Malcolm Heggie : Chemistry : University of Sussex

In detail...

Post:	Professor of Theoretical Chemistry
Location:	Chichester 3 3R515
Email:	M.I.Heggie@sussex.ac.uk
Telephone numbers
Internal:	8402
UK:	(01273) 678402
International:	+44 1273 678402

Biography

Malcolm Heggie's personal webpages

Qualifications

BSc Physics and Chemistry (Exon)

PhD Theoretical Physics (Exon)

M. Inst. P.

C. Phys.

F.R.S.C.

Special Recognition Award of the British Carbon Group for service to the group and for outstanding leadership as Chairman of the Group 2003-2007

Sussex University 1996-present:

Lecturer, Reader, Professor

Principal investigator, Sussex High Performance Computing Initiative.

Founder and member of e6 consortium: Ab initio simulation of covalent materials.

Chairman, British Carbon Group (2003-2007)

Chairman, Carbon 2006, Aberdeen

Chair and co-organiser of NanoteC conferences 1997-present

Chair of the international conference on Extended Defects in Semiconductors 2000 and 2010

Consultant, graphite science.

Exeter University 1982-1995:

NERC Special Fellow

Industrial Research Fellow

Advanced Research Fellow of the SERC

Senior Research Fellow

Chercheur Associe au CNRS (Unversity of Grenoble, France)

Gast Forskarer (Umea University, Sweden)

Chairman, Academic Staff Association

Chairman, Staff Club

Treasurer, British Carbon Group

Role

Professor of Theoretical Chemistry

Director of the Theoretical Chemistry / Computational Materials (TCCM) group.

Oversight of Theoretical and Physical Chemistry sections.

Convenor of graduate studies in Chemistry

Chair of British Carbon Group 2003-2007

Community & Business

Consultant to nuclear industry on graphite science

Public understanding of science: public lectures on:

'Chemistry of Smell, Taste and Sex' and 'Buckle, ruck and tuck - folding carbon layers'

Research

Computer modelling of condensed matter is one of the major intellectual challenges in fundamental science and is central to chemistry, physics and materials science. Our emphasis is on materials which are both economically important and interesting from a fundamental science point of view (e.g. archetypal materials like ice, quartz, silicon, diamond, graphite and fullerenes). In recent years the effects of radiation on graphite and the possibilities for manipulating graphite and for understanding changes within graphite moderators have been dominant themes. New projects include the design of a software system that will enable the directed assembly of arbitrary molecular structures within a scanning probe microscope.

Teaching

Autumn 2006

Introduction to Spectroscopy (2nd year)

Nanotechnology Tools (3rd year)

Spring 2007

States of Matter (2nd year)

Introduction to Materials (1st year) with Prof. N. Billingham

Chemistry Principles (3rd year) with others

Summer 2007

Kinetics labs (1st and 2nd year): convenor

Autumn 2007

Modern Materials (3rd year)

Spring 2008

States of Matter (2nd year) with Dr. P. Varnai

Introduction to Materials (1st year) with Prof. N. Billingham

Chemistry Principles (3rd year) with others.

Spring 2009

Introduction to Materials (1st year) with Prof. N. Billingham

Physical convenor for third year project.

Summer 2009

Redox and Electrochemistry

Publications

149 publications

Refereed journal publications

(10 highlighted publications completely in italics - authored in my group *, first author if wholly authored by me)

1. Giant graphene helices: structures and energetics, I. Suarez-Martinez, G. Savini, C.P. Ewels, and M.I. Heggie, submitted Physical Review Letters 2008.

2. The di-interstitial in graphite, C.D. Latham, M.I. Heggie, J.A. Gámez, I. Suárez-Martínez, C.P. Ewels, and P.R. Briddon, Journal of Physics: Condensed Matter 20 395220 (2008)

doi: 10.1088/0953-8984/20/39/395220

3. Buckle, ruck and tuck: the manipulation of graphene sheets, M.I. Heggie, I. Suarez-Martinez, C. Davidson, G. Savini, G. Haffenden, J.-M. Campanera, ready for submission.

4. Radiation Damage in Graphite, R.H. Telling and M.I. Heggie, Philosophical Magazine, 87 (31) 4796-4846 (2007). DOI: 10.1080/14786430701210023

5. Electrical Activity and Migration of 90^o Partial Dislocations in SiC, G. Savini, M.I. Heggie, S. Öberg and P.R. Briddon, New Journal of Physics 9, 6 (2007)

6. Third neighbour re-hybridisation: a new class of metastable defects, C.P. Ewels, M.I. Heggie. A. El Barbary, J.P. Goss, A. Zobelli, P. Briddon, ready for submission .

7. Density functional calculations on the intracies of the Moire patterns, J.M. Campanera, G. Savini, I. Suarez-Martinez, and M. I. Heggie, Physical Review B 75 (23) 235449 (2007)

8. First principles simulations of boron diffusion in graphite, I Suarez-Martinez, A.A. El-Barbary, G. Savini, M.I. Heggie, Physical Review Letters, 98 015501 (2007)

9. Pattern formation on carbon nanotube surfaces, C.P. Ewels, G. Van Lier, J.-C. Charlier, M.I. Heggie and P.R. Briddon, Phys. Rev. Lett., 96 (21) 216103 (2006)

10. Platelets and the <110> a₀/4 {001} stacking fault in diamond, J.P. Goss, P.R. Briddon, R. Jones, M.I. Heggie Phys Rev B, 73, 1 (2006)

11. Miranda comment R. Jones, M.I. Heggie and J.P. Goss, Phys. Rev. Lett. 95 139601 (2005)

12. π-stacking interaction between carbon nanotubes and organic molecules, F. Tournus, S. Latil, M.I. Heggie and J-C. Charlier, Phys. Rev. B 72 075431 (2005)

13. Ab initio study of relative motion of walls in carbon nanotubes, E. Bichoutskaia, A.M.Popov, A. El-Barbary, M.I. Heggie and Y.E. Lozovik, Physical Review B 71, 113403 (2005) (also Virtual Journal of Nanoscale Science & Technology March 28^th 2005)http://www.vjnano.org

14. Interwall interaction in double-walled carbon nanotubes: possibility of commensurate - incommensurate phase transition and modes of relative diffusion of walls, E. Bichoutskaia, M.I. Heggie, A.M.Popov, Y.E. Lozovik, Phys. Rev. B, 73 (4), 045435 (2006) (also Virtual Journal of Nanoscale Science & Technology Feb 13^th 2006)http://www.vjnano.org

15. Structural and thermodynamic properties of water related defects in quartz, A.L. Rosa, A.A. El-Barbary, M.I. Heggie and P. Briddon, Phys. Chem. Miner., 32 (5-6), 323-331 (2005)

16. First principles modelling of (100) H-induced platelets in silicon, Natalia Martsinovich, Irene Suarez Martinez, and Malcolm I. Heggie, phys. stat. sol. (c) 2 (No. 6) 1771-1780 (2005).

17. Simulation of the delamination of thin films, S. Scarle, C.P. Ewels and M.I. Heggie, Euro. Phys Journal B - Cond. Matter, 46 (No 4) 529-534 (2005)

18. Analysis of polyaddition levels in i-Sc₃NC₈₀, J.M. Campanera, M.I. Heggie and R. Taylor, J. Phys. Chem. B 109, 4024-4031 (2005)

19. Open-cage fullerene derivatives with 15-membered-ring orifices, G.C. Vougioukalakis, K. Prassides, Campanera, M.I. Heggie, M. Orfanopoulos, J. Org. Chem 69 4524 (2004)

20. Electronic structure and arrangement of purified HiPco carbon nanotubes, L.G. Bulusheva, A. Okotrub, U. Dettlaff-Weglikowska, S. Roth, M.I. Heggie, Carbon 42 1095-1098 (2004)

21. Linewise kinetic Monte Carlo study of silicon dislocation dynamics, S. Scarle, C.P. Ewels, M.I. Heggie, N. Martsinovich, Phys. Rev. B 69 075209 (2004)

22. The elasticity of carbon allotropes: III. Hexagonal graphite: review of data, previous calculations and a fit to a modified anharmonic Keating model. C.S.G. Cousins and M.I. Heggie, Physical Review B (Jan 2003) 67 (2): art. no. 024109 JAN 1 2003

23. Wigner defects bridge the graphite gap, R.H. Telling, A. El-Barbary, C.P.Ewels, M.I Heggie, Nature Materials 2, 333-337 (2003)

24. Metastable Frenkel pair defect in graphite: source of Wigner energy, C.P. Ewels, R.H. Telling, A. El-Barbary, M.I. Heggie and P.R. Briddon, Physical Review Letters 91 (2) art. no. 025505 (2003)

25. Stacking Fault and dislocation glide on the basal plane of graphite, R.H. Telling and M. I. Heggie, Philosophical Magazine Letters, 83 411- 422 (2003)

26. Structure and energetics of the vacancy in graphite A.A. El-Barbary, R.H. Telling, C.P. Ewels, M.I. Heggie, P.R. Briddon, Physical Review B, 68 (14): art. no. 144107 (2003)

27. Band-gap-related energies of threading dislocations and quantum wells in group III-nitride films as derived from electron energy loss spectroscopy, A. Gutierrez-Sosa, U. Bangert, A.J. Harvey, C.J. Fall, R. Jones, P.R. Briddon, M.I. Heggie, Phys. Rev. B 66 (2002)

28. Influence of Dislocations on electron energy loss spectra in gallium nitride, C.J. Fall, P.R. Briddon, A.T. Blumenau, T. Frauenheim, M.I. Heggie, Phys. Rev. B 65 (2002)

29. Dislocations in Diamond: core structures and energies, A.T. Blumenau, M.I.Heggie, C.J.Fall, R.Jones and T. Frauenheim, Phys Rev B. 65 (2002)

30. Adatoms and the nano-engineering of carbon. C.P.Ewels, M.I.Heggie, P.R.Briddon, Chemical Physics Letters, 351 178-182 (2002)

31. X-ray emission studies of the valence band of nanodiamonds annealed at different temperatures
A.V. Okotrub, L.G. Bulusheva, V.L. Kuznetsov , Y.V. Butenko, A.L.Chuvilin, M.I. Heggie , Journal of Phys Chem A 105: 9781-9787 (2001)

32. Hydrogen interaction with dislocations in Si, C.P. Ewels, S. Leoni, M.I. Heggie, P. Jemmer, E. Hernandez, R. Jones, P. R. Briddon, Physical Review Letters 84 (2000) 690-693

33. Modelling Carbon for Industry: Radiolytic Oxidation, P. Leary, C.P. Ewels, M.I. Heggie, R. Jones, P.R. Briddon, invited submission, Physica Status Solidi b 217 (2000) 429-447

34. Doping in novel purely sp²bonded forms of carbon, G. Jungnickel, P.K. Sitch, Th. Frauenheim, B.R. Eggen, and M.I. Heggie, C.D. Latham, C.S.G. Cousins, chapter 5 in "Handbook of Hard Ceramic Materials" (Wiley-VCH) 2000.

35. Aromaticity of [60]fullerene derivatives (C60Xn, X = H, F; n=18, 36) constrained to have planar hexagonal rings, S. Jenkins, M.I. Heggie, Taylor R , J. Chem. Soc.- Perkin Trans. 2 2415-2419 (2000)

36. A molecular radical model for hydrogen and muonium in graphite, S.F.J. Cox, S.P. Cottrell, M. Charlton, P.A. Donnelly, C. Ewels, M. Heggie and B. Hourahine, J. Phys. Condensed Matter 13 (2000) 2169-2175

37. Modelling dislocations in silicon, M.I. Heggie and N. Lehto in EMIS Data Review Properties of Crystalline Silicon (Institute of Electronic Engineers: London) 1999, 357-378

38. Interaction of oxygen with dislocations in GaN, R. Jones, J. Elsner, M. Haugk, R. Gutierrez, Th. Frauenheim, M.I. Heggie, S. Oberg, P.R. Briddon, Physica Status Solidi A171, 167-173 (1999)

39. The formation of nanopipes caused by donor impurities in GaN: a theoretical study for the case of oxygen, R. Gutierrez, M. Haugk, Th. Frauenheim, J. Elsner, R. Jones, M.I. Heggie, S. Oberg, P.R. Briddon, Philosophical Magazine Letters, 79, 147-152 (1999)

40. Quantitative density functional study of nested fullerenes, M.I. Heggie, M. Terrones, B.R. Eggen, Jungnickel, R. Jones, C.D. Latham, P.R. Briddon, and H. Terrones, Phys. Rev. B 57 (21) 13339-13342 (1998)

41. Domain boundaries on (11-20) planes in GaN: A theoretical study, J. Elsner, M. Kaukonen, M.I. Heggie, M. Haugk, T. Frauenheim, R. Jones, Phys. Rev. B 58 15347-15350 (1998)

42. Deep acceptors trapped at threading-edge dislocations in GaN, J. Elsner, R. Jones, M.I. Heggie, P.K. Sitch, M. Haugk, Th. Frauenheim, S. Oberg, and P. R. Briddon, Physical Review B, 58 12571-12574 (1998)

43. Effect of oxygen on the growth of (10-10) GaN surfaces: The formation of nanopipes, J. Elsner, R. Jones, M. Haugk, R. Gutierrez, Th. Frauenheim, M.I. Heggie, S. Oberg, P.R. Briddon, Appl. Phys. Lett. 73 3530-3532 (1998)

44. Carbon atoms catalyse fullerene growth, B.R. Eggen, M.I. Heggie, G. Jungnickel, P.R. Briddon, R. Jones, C.D. Latham, Fullerene Science and Technology, (1997) 5(4) 727-745

45. Likely nitrogen doping in novel purely sp bonded forms of carbon, G. Jungnickel, P.K. Sitch, Th. Frauenheim, B.R. Eggen, and M.I. Heggie, C.D. Latham, C.S.G. Cousins, Phys. Rev. B, 57, R661-R665 (1998)

46. Theory of threading edge and screw dislocations in GaN, J. Elsner, R. Jones, P.K. Sitch, Th. Frauenheim, M.I. Heggie, S. Oberg, P.R. Briddon, Physical Review Letters 79, 3672-5 (1997)

47. Cooperative polarisation in ice I-h and the unusual strength of the hydrogen bond, M.I. Heggie, C.D. Latham, S.C.P. Maynard, R. Jones,Chemical Physics Letters, 249, 485-490 (1996)

48. Energetics of fullerene isomer transformation, B.R. Eggen, C.D. Latham, M.I. Heggie, R. Jones and P.R. Briddon, Synthetic Metals (1996) 77 165-168.

49. Theory of diamond growth, M.I. Heggie, G. Jungnickel and C.D. Latham, Diamond and Related Materials (1996) 5 236-241

50. Graphitization effects on diamond surfaces, G. Jungnickel, D. Porezag, Th. Frauenheim, M.I. Heggie, W.R.L. Lambrecht, B. Segall and J.C. Angus, Physica Status Solidi (1996) 154 109

51. Auto-catalysis during fullerene growth, B.R. Eggen, M.I. Heggie, G. Jungnickel, C.D. Latham, R. Jones and P.R. Briddon, Science (1996) 272 87-89.

52. First principles calculations of the energy barrier to dislocation motion in Si and GaAs, S. Oberg, P.K. Sitch, R. Jones, M.I. Heggie, Phys. Rev. B 51 (1995) 13138-13145

53. An ab initio investigation of the dislocation structure and activation energy for dislocation motion in silicon carbide, P.K. Sitch, R. Jones, S. Oberg, M.I. Heggie, Phys Rev B 52 (1995) 4951-4955

54. Theory of dislocations in GaAs, R. Jones, P. Sitch, S. Oberg and M.I. Heggie, Materials Science Forum, 143 (1994) 1605-1609

55. The energetics of hydrogenic reactions at diamond surfaces calculated by a local spin-density functional theoretical method, C.D. Latham, M.I. Heggie, R. Jones and P.R. Briddon, Diamond and Related Materials 3 (1994) 1370-1374.

56. Instability of tetrahedral bonding for the C₁₀₀ molecule, M.I. Heggie, C.D. Latham, R. Jones and P.R. Briddon, Physical Review B 50 (1994) 5937-5940

57. Structures of dislocations in GaAs and their modification by impurities, P. Sitch, R. Jones, S. Oberg, M.I. Heggie, Phys Rev. B: Rapid Communications 50 (1994) 17717-17720

58. Ab initio energetics of CVD diamond growth reactions on the three low-index surfaces of diamond, C.D. Latham, M.I. Heggie and R. Jones, Diamond and Related Materials, 2 (1993) 1493-1499.

59. Molecular diffusion of oxygen and water in crystalline and amorphous silica, M.I. Heggie, R. Jones, C.D. Latham, S.C.P. Maynard and P. Tole, Phil. Mag. B, 65 (1992) 463-471.

60. A molecular water pump in quartz dislocations, M.I. Heggie, Nature 335 (1992) 337-339.

61. LDF pseudopotential calculations of the structure of α-quartz and the hydrogarnet defect, J. Purton, R. Jones, M. Heggie, S. Oberg and C.R.A. Catlow, Physics and Chemistry of Minerals, 18 (1992) 389-392.

62. Molecular diffusion of oxygen and water in amorphous silica: role of basal dislocations, M.I. Heggie, Phil. Mag. Letters, 65 (1992) 155-158.

63. Ab Initio Calculations of the Structure and Dynamics of C₆₀ and C₆₀^3-, R. Jones, C.D. Latham, M.I. Heggie, V.J.B Torres, S. Oberg and S.K. Estreicher, Phil. Mag. Letters, 65 (1992) 291-298.

64. Stable and meta-stable states of C₆₀H: buckminsterfullerene monohydride, S.K. Estreicher, C.D. Latham, M.I. Heggie, R. Jones, S. Oberg , Chemical Physics Letters, 196 (1992) 311-316.

65. Ab initio structure of molecular water in quartz, M.I. Heggie, R. Jones, S. Oberg and P. Tole, Phil. Mag. Letters, 66 (1992) 61-66.

66. Interstitial string model for defective graphites, M.I. Heggie, Carbon 30 (1992) 71-74

67. Semiclassical potential for carbon and its application to the self-interstitial in graphite, M.I. Heggie, J. Phys. Cond. Matter 3 (1991) 3065-3079

68. Interaction of phosphorus with dislocation cores in silicon, M.I. Heggie, R. Jones and A. Umerski, Phil. Mag. A 63 (1991) 571-84.

69. Study of (010)[101] and (001)[110]/2 dislocations in K-feldspars by HRTEM and modelling, Y. Zheng, M. Gandais and M.I. Heggie, Phys. Chem. Minerals 15 (1988) 349

70. Self-Diffusion and Deformation and Melting in Silicon - A Microscopic Link, M.I. Heggie, Phil. Mag. Letters 58 (1988) 75-80

71. Computer Modelling of Plasticity in Minerals - the Hydrolytic Weakening of Quartz, M.I. Heggie and R. Jones, Revue de physique appliquée 23 (1988) 670.

72. Mode de Glissement des Dislocations (010)[001] dans les Feldspaths Alcalins. METHR et Modélisation, Y. Zheng, M. Gandais et M.I. Heggie, Revue de physique appliquée 23 (1988) 669

73. Planar Defects and Dissociation of Dislocations in a K-Feldspar, M.I. Heggie and Y. Zheng, Phil. Mag. 56 (1987) 681

74. Density Functional Analysis of the Hydrolytic Weakening of Si-O Bonds in Disiloxane: Application to the Hydrolytic Weakening in Quartz, M.I. Heggie and R. Jones, Phil. Mag. Letters 55 (1987) 47.

75. Models of Hydrolytic Weakening in Quartz, M.I. Heggie and R. Jones, Phil Mag A Letters 53 (1986) L65.

76. Dislocations without Deep States in α-Quartz, M.I. Heggie and M. Nylén, Phil Mag B Letters 51 (1985) L69.

77. Electronic Structure of α-Quartz, the (10-10) Surface and Perfect Stoichiometric Dislocations, M.I. Heggie, R. Jones and M. Nylen, Phil Mag B 51 (1985) 573.

78. Dislocation Core Structures in α-Quartz Derived from a Valence Force Potential, M.I. Heggie and M. Nylén, Phil Mag B 50 (1984) 543.

79. Calculation of the Localized Electronic States associated with Static and Moving Dislocations in Silicon, M.I. Heggie and R. Jones, Phil Mag B 48 (1983) 379.

80. Solitons and the Electrical and Mobility Properties of Dislocations in Silicon, M.I. Heggie and R. Jones, Phil Mag B 48 (1983) 365.

81. Ideal and Reconstructed Models of the Silicon Vacancy, M.I. Heggie and R. Jones, J. Phys. C 14 (1981) 4603.

Refereed conference publications:

82. Dislocations of Burgers vector c/2 in Graphite, I. Suarez-Martinez, G. Savini, G. Haffenden, J-M. Campanera and M.I. Heggie, Phys. Stat. Sol. (c) 4 (8) 2958-2962 (2007).

83. Structure and Energy of partial Dislocations in Wurtzite-GaN, G. Savini, A.T. Blumenau, M.I. Heggie and S. Öberg, Phys. Stat. Sol. (c) 4 (8) ??? (2007) DOI: 10.1002/pssc.200675482

84. Dislocations in Carbon Nanotube Walls, I. Suarez-Martinez, G. Savini, A. Zobelli, M.I. Heggie, J. NanoScience and Nanotechnology, 7 (10) 3417-3420 (2007).

85. Core structure and Kink Migrations of Partial Dislocations in 4H-SiC, G. Savini, M.I. Heggie and S. Oberg, Faraday Discussions, 134, 353-367 (2007)

86. E. Bichoutskaia, M.I. Heggie, Fullerenes, Nanotubes and Carbon Nanostructures, 14 (2-3) p131-140 and p215-220 (2006)

87. Irradiation damage in graphite from first principles, M.I. Heggie, I. Suarez-Martinez, G. Haffenden, G. Savini, A.A. El-Barbary, C.P. Ewels, R.H. Telling and C.S.G. Cousins, in Management of Ageing Processes in Nuclear Reactor Cores, Ed. Gareth Neighbour pp83-90 (RSC Publishing, 2007). ISBN 978-0-85404-345-3

88. Electron spectroscopy of carbon materials: experiment and theory, A.A. El-Barbary, S. Trasobares, C.P. Ewels, O. Stephan, A.V. Okotrub, L.G. Bulusheva, C.J. Fall and M.I.Heggie, Inst. Phys. Conf. Series 26 149-152 (2006).

89. First Principles Modelling of Scroll-to-Nanotube Defect: Screw-type Dislocation, I. Suarez-Martinez, G. Savini, M.I. Heggie, Materials Science Forum 527-529, 1583-1586 (2006)

90. Peierls Barriers and Core properties of Partial Dislocations in SiC, G. Savini, M.I. Heggie and S. Öberg, Materials Science Forum 527-529, 359-362 (2006)

91. Structure and Energy of the 90^o Partial Dislocations in Wurtzite-GaN, G. Savini, M.I. Heggie, C.P. Ewels, N. Martsinovich, R. Jones and A.T. Blumenau, Materials Science Forum 483-485, 1057-1061 (2005)

92. First principles calculations of hydrogen aggregation in silicon, N. Martsinovich, A.L. Rosa, M.I. Heggie and P.R. Briddon, Defects and diffusion in semiconductors - an annual retrospective VII 230-232, 81-91 (2004)

93. Density-functional theory calculations on H defects in Si, N. Martsinovich, A.L. Rosa , M.I. Heggie, C.P. Ewels, P.R. Briddon, Physica B -Cond. Matter 240 654-658 (2003)

94. First Principles Calculations on the Structures of Hydrogen Aggregates in Silicon and Diamond, N. Martsinovich, M. I. Heggie, C.P. Ewels, J. Phys.: Condens. Matter. 15 S2815-S2824 (2003)

95. Core structure of dislocations in GaN revealed by transmission electron spectroscopy, T. Remmele, M. Albrecht, H.P. Strunk, M.I. Heggie, J. Elsner, T. Frauenheim, H.P.D. Schenk and P. Gibart, Inst. Phys. Conf. Ser. 169 323-326 (2002)

96. Glide dislocations in diamond: first-principle calculations of similarities with and differences from silicon and the effects of hydrogen , M. I. Heggie, C.P. Ewels, N. Martsinovich, S. Scarle, R. Jones, J. P. Goss, B. Hourahine, P. R. Briddon, J. Phys.: Condens. Matter 14, 12689-12696 (2002).

97. Graphitisation at diamond dislocation cores, C.P. Ewels, N. Wilson, M.I.Heggie, R.Jones and P.R. Briddon, J. Phys. Condensed Matter 13 8965-8972 (2001)

98. p-type surface doping of diamond: a first principles study, J. P. Goss, B. Hourahine, R. Jones, M.I.Heggie, P.R.Briddon, J. Phys. Condensed Matter 13 8973-8978 (2001)

99. First principles studies of H in diamond, J.P. Goss, R. Jones R, M.I. Heggie, et al. Phys. Stat. Solidi A 186 (2001): 263-268

100. Kinetic Monte Carlo study of dislocation motion in silicon: soliton model and hydrogen enhanced glide S. Scarle, N. Martsinovich, C.P. Ewels, M.I. Heggie, Physica B, 308 493-496 (2001)

101. Theory of dislocations in diamond and silicon and their interaction with H, M. I. Heggie, S. Jenkins, C. P. Ewels, R. Jones, P. R. Briddon, J. Phys: Cond. Matter 12 10263-10270 (2000)

102. Quantitative analysis of bonding in 90^o partial in diamond, S.Jenkins and M.I.Heggie, J. Phys: Cond. Matter 12 10325-10333 (2000).

103. Dislocations in hexagonal and cubic GaN, A.T. Blumenau , J. Elsner, R. Jones, M.I. Heggie, S. ¿berg, T. Frauenheim, P.R. Briddon, J. Phys: Cond. Matter 12 10223-10233 (2000)

104. Structural and electronic properties of line defects in GaN, J. Elsner, A.T. Blumenau, T. Frauenheim, R. Jones, M.I. Heggie, MRS Internet Journal Of Nitride Semiconductor Research 5: U413-U423, Suppl. 1 2000

105. Extended defects in GaN: a theoretical study, J. Elsner, Th. Frauenheim, M. Haugk, R. Gutierrez, R. Jones, M.I. Heggie, MRS Internet Journal of Nitride Semiconductor Research, 4, U256-U262 (1999)

106. LDF Calculations of Point Defects in Graphites and Fullerenes, M.I. Heggie, B. R. Eggen, C. P. Ewels, P. Leary, S. Ali, G. Jungnickel, R. Jones and P. R. Briddon in Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials vol. 6, eds. K.M. Kadish and R.S. Ruoff (1998) (Electrochemical Society: Pennington, NJ) 61-67

107. An ab-initio study of the 90^o dislocation core in diamond, P.K. Sitch, R. Jones, S. Oberg, M.I. Heggie, Phys. III France 7 (1997) 1381-1387

108. LDF calculations on large fullerenes and onions, M.I. Heggie, M. Terrones, B.R. Eggen, G. Jungnickel, R. Jones, C.D. Latham, P.R. Briddon, H. Terrones, in Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, vol. 4, eds. K.M. Kadish and R.S. Ruoff (1997) (Electrochemical Society: Pennington, NJ) 1141-1151

109. Structural and electrical properties of threading dislocations in GaN, J. Elsner, R. Jones, P.K. Sitch, T. Frauenheim, M.I. Heggie, S. Oberg, P.R. Briddon, Mat. Res. Forum, 258 1203-1210 (1997)

110. On the graphitization of diamond surfaces: the importance of twins, G. Jungnickel, C.D. Latham, M.I. Heggie, Th. Frauenheim Diamond and Related Materials (1996) 5 102-107

111. Ab initio and other total energy calculations of the hypothetical C₁₀₀ molecule and the diamond-graphite interface: unstable and metastable states of carbon, C.D. Latham and M.I. Heggie, Diamond and Related Materials, 4 (1995) 528-531

112. Local density functional modeling of diamond growth and graphitization, M.I. Heggie, C.D. Latham, R. Jones and P.R. Briddon, Diamond Materials IV, eds. K.V. Ravi and J.P. Dismukes (The Electrochemical Society, Inc.: Pennington, New Jersey) (1995) 643-648

113. Local density functional modeling of the Stone-Wales transformation in fullerenes, M.I. Heggie, C.D. Latham, R. Jones and P.R. Briddon, in ``Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials'' vol. 2, eds. K.M. Kadish and R.S. Ruoff (1995) (Electrochemical Society: Pennington, NJ) 1218-1223

114. Hydrogen reverses fullerene isomer stability, M.I. Heggie, R. Jones and P.R. Briddon, in "Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials", eds. K.M. Kadish and R.S. Ruoff (1994) (Electrochemical Society: Pennington, NJ)

115. Ab initio total energy calculations of impurity pinning in silicon, M.I. Heggie, R. Jones, A. Umerski, Phys. Stat. Sol. (a) 138 (1993) 383-387.

116. Density functional calculations of the structure and properties of impurities and dislocations in semi-conductors, R. Jones, A. Umerski, P. Sitch, M.I. Heggie, S. Oberg, Phys. Stat. Sol. (a) 138 (1993) 369-381.

117. Atomistic modelling of silicon dislocations: motion and electronic properties, M.I. Heggie, in Proceedings of the Third International Symposium on Process Physics and Modeling in Semiconductor Technology, eds. G.R. Srinivasan, K. Taniguchi and C.S. Murthy (The Electrochemical Society, Inc.: Pennington, New Jersey) 93-6 (1993) 219-227

118. First principles calculations of dislocations in semiconductors, R. Jones, A. Umerski, P. Sitch, M.I. Heggie, S. Oberg, Phys. Stat. Sol. (a) 137 (1993) 389-399.

119. Stability of the hypothetical superhard carbon metal H-6, M.I. Heggie and C.D. Latham, EUROMAT 91: Proceedings of the 2^nd European Conference on Advanced Materials and Processes, eds. T.W. Clyne and P.J. Withers (Institute of Metals) (1992) 368-370.

120. Computer modelling of dislocation glide in ice Ih, M.I. Heggie, R. Jones and S.C.P. Maynard, in "Physics and Chemistry of Ice", eds. N. Maeno and T. Hondoh, (Hokkaido University Press : Sapporo) (1992) 497-501.

121. Theory of nitrogen and platelets in diamond, P.R. Briddon, M.I. Heggie and R. Jones, Materials Science Forum, 83 (1992) 457-462.

122. Calculations of energy barriers to CVD diamond growth, C.D. Latham, M.I. Heggie and R. Jones, in Diamond Optics V, A Feldman S. Holly, Eds., Proc. SPIE 1759, (1992) 135-144.

123. Theory of N in diamond: The single substitutional defect, the centre and the platelet, P. Briddon, M.I. Heggie and R. Jones, New Diamond Science and Technology 1991, Materials Research Society Conference Proceedings 161 (1992) 63-68

124. The pinning effect of phosphorus on dislocation cores in silicon, M.I. Heggie, R. Jones and A. Umerski, Inst. Phys. Conf. Ser. No. 117 (1991) 125-8.

125. Dislocation glide in ice Ih, P. Fairbrother, M.I. Heggie and R. Jones ibid. 171-6.

126. Interaction of phosphorus with dislocation cores in silicon, M.I. Heggie, R. Jones and A. Umerski ibid. 277-81

127. Molecular water in silica, P. Fairbrother, M.I. Heggie, R. Jones, P. Tole and S. Öberg, in "Atomic Scale Calculations of Structure in Materials", eds. M.S. Daw and M.A. Schlüter, Materials Research Society Symposium Proceedings 193 (1990) 271-5.

128. Interaction of phosphorus with dislocation cores in silicon, M.I. Heggie, R. Jones and A. Umerski, Materials Science Forum 65-66 (1990) 265-270

129. Incipient Dislocation Dipoles in Silicon, M.I. Heggie, in "Structure and Properties of Dislocations in Semiconductors", eds. S.G. Roberts, D.B. Holt and P.R. Wilshaw, Inst. Phys. Conf. Ser. No. 104 (1988) 37

130. Interaction of Impurities with Dislocation Cores in Silicon, M.I. Heggie, R. Jones, G.M.S. Lister and A. Umerski, . 43

131. A New Interatomic Potential for Non-metals, M.I. Heggie, "ATOMISTIC SIMULATION OF MATERIALS: Beyond Pair Potentials", eds. V. Vitek and D.J. Srolovitz (New York: Plenum) (1989) 347

132. Atomic Structure of Dislocations and Kinks in Silicon, M.I. Heggie and R. Jones, Inst. Phys. Conf. Ser.: No. 87 (1987) 367

133. Plastic Deformation and Hydrolytic Weakening of α-Quartz --The Griggs-Blacic-Frank Mechanism, M.I. Heggie and R. Jones, Izvestiya Akademii Nauk. Fizicheskaya Seriya., 51 No. 9 (1987) 1634.

134. Plastic Deformation and Hydrolytic Weakening in α-Quartz -- Electronic Mechanism, M. Nylén, M.I. Heggie and R. Jones, Izvestiya Akademii Nauk. Fizicheskaya Seriya., 51 No. 9 (1987) 1639.

135. Reconstruction Solitons on Partial Dislocations in Silicon -- Do They Exist?, M.I. Heggie, Izvestiya Akademii Nauk. Fizicheskaya Seriya, 51, No. 4 (1987) 693

136. Electrical Activity of Dislocations in Silicon - a Re-examination of the Hall Effect, M.I. Heggie, Inst. Phys. Conf. Ser.: No. 76 (1985) 61.

137. Dislocations and Defects in α-Quartz, M.I. Heggie, R. Jones and M. Nylén in "Dislocations in Solids", eds. H. Suzuki, T. Ninomiya, K. Sumino and S. Takeuchi, (University of Tokyo Press:Tokyo) (1985) 529-533.

138. The Structure of Dislocations, Principally in Silicon, Inferred from Experimental and Theoretical Results, M.I. Heggie in "Dislocations 1984" (Editions du CNRS:Paris) eds. P. Veysierre, L. Kubin and J. Castaing (1984) 305-314.

139. Energy Levels and Properties of Defects on Reconstructed Dislocations in Silicon, M.I. Heggie and R. Jones, J. de Physique 44-C4 (1983) 43-47.

140. A Theoretical Interpretation of Dislocation Glide in Silicon, M.I. Heggie and R. Jones, Inst. Phys. Conf. Ser.: No 67 (1983) 45.

141. Glide of Partial Dislocations in Silicon, M.I. Heggie and R. Jones, J. de Physique 43-C1 (1982) 45.

Others

Special issue from the conference Extended Defects in Semiconductors 2000, University of Sussex, 18-22 July 2000 - Preface, M.I. Heggie and J. Goss J. Phys.: Cond. Matt. 12 1-2 (2000)
Co-editor EMIS Data Review Properties of Crystalline Silicon (Institute of Electronic Engineers: London) 1999
Book review: Structural and Electronic Paradigms in Cluster Chemistry, in J. Organometallic Chem. 558 239-240 (1998)
Theory and Modelling of Carbon, Proceedings of NATO Advanced Study Institute on Carbon Materials (Antalya, Turkey, 1998), Ed. Prof. B. Rand (Leeds University).
Ab initio Calculations of the Structure and Vibratory Modes of the Lang Model of the Platelet in Diamond, P. Briddon, P. Fairbrother, M.I. Heggie and R. Jones, Abstract for 1989 Diamond Conference
Atomistic Computer Modelling in Advanced Materials R &D, M.I. Heggie, Molecular Simulation 3 (1989) 183.
Plasticity - A Suitable Case for Treatment?, M.I. Heggie, Information Quarterly for Computer Simulation of Condensed Phases, eds.. W. Smith and M. Leslie, 20 (1986) 62.
Computer Simulation of Plasticity in Minerals, M.I. Heggie, ibid. (1987) 48.