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Ewels, CP, Rocquefelte, X, Kroto, HW, Rayson, MJ, Briddon, PR and Heggie, MI (2015) Predicting experimentally stable allotropes: Instability of penta-graphene PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 112 (51). pp. 15609-15618.

Trevethan, T, Latham, CD, Heggie, MI, Rayson, MJ and Briddon, PR (2014) Interlayer vacancy diffusion and coalescence in graphite Physical Review B, 90 (17), 174108.

Bourrellier, R, Amato, M, Tizei, LHG, Giorgetti, C, Gloter, A, Heggie, MI, March, K, Stephan, O, Reining, L, Kociak, M and Zobelli, A (2014) Nanometric Resolved Luminescence in h-BN Flakes: Excitons and Stacking Order ACS PHOTONICS, 1 (9). pp. 857-862.

Trevethan, T, Latham, C, Heggie, MI, Briddon, PR and Rayson, MJ (2014) Vacancy diffusion and coalescence in graphene directed by defect strain fields Nanoscale, 6 (5). pp. 2978-2986.

Davies, P, Kratochvílová, I, Ewels, C, Aqeel, T, Martin, N, Fal'ko, V, Enoki, T, Rodriguez-Fortea, A, Kaneko, K, Turak, A, Buono, C, Kovalenko, V, Ajayan, P, Heggie, M, Khare, V, Hirsch, A, Gspann, T, Windle, A, Costa, P, Shaffer, M, Casado, J, Chan-Park, M and Busquets, R (2014) Doping and theory: general discussion. Faraday Discuss, 173. pp. 233-256.

Martín, N, Davies, P, Ewels, C, Falko, V, Prassides, K, Enoki, T, Hu, S, Mora, R, Johnson, D, Rodriguez-Fortea, A, Hanly, N, Kaneko, K, Turak, A, Edwards, R, Arapov, K, Kovalenko, V, Bikkarolla, SK, Zitoun, D, Ajayan, P, Zöpfl, A, Hirsch, A, McHale, R, Heggie, M, Shaffer, M, Casado, J, Chan-Park, M, Papakonstantinou, P and Yamakoshi, Y (2014) Functionalisation, separation and solvation: general discussion. Faraday Discuss, 173. pp. 337-349.

Davies, P, Papakonstantinou, P, Martin, N, Kratochvílová, I, Ewels, C, Shaffer, M, Enoki, T, Heggie, M, Gspann, T, Turak, A, Bârsan, OA, Zitoun, D, Ajayan, P, Mooring, L, Khare, V, Zöpfl, A, Hirsch, A, Baxendale, M, Costa, P, Falko, V, Casado, J, Hui, LS, Windle, A, Sinitskii, A, Rosseinksy, M and Nguyen, T (2014) Synthesis in gas and liquid phase: general discussion. Faraday Discuss, 173. pp. 115-135.

Adjizian, J-J, Latham, CD, Oberg, S, Briddon, PR and Heggie, MI (2013) DFT study of the chemistry of sulfur in graphite, including interactions with defects, edges and folds CARBON, 62. pp. 256-262.

Trevethan, T, Dyulgerova, P, Latham, CD, Heggie, MI, Seabourne, CR, Scott, AJ, Briddon, PR and Rayson, MJ (2013) Extended interplanar linking in graphite formed from vacancy aggregates Physical Review Letters, 111 (9), 095501.

Latham, CD, Heggie, MI, Alatalo, M, Oberg, S and Briddon, PR (2013) The contribution made by lattice vacancies to the Wigner effect in radiation-damaged graphite J Phys Condens Matter, 25 (13).

Young, P, Sheehan, G, Boone, J and 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.

Rydén, J, Öberg, S, Heggie, M, Rayson, M and Briddon, P (2013) Hydrogen storage in the manganese containing metal-organic framework MOF-73 Microporous and Mesoporous Materials, 165. pp. 205-209.

Seabourne, CR, Brydson, R, Heggie, MI, Latham, CD and Scott, AJ (2012) Electron microscopy of nuclear graphite: A modelling approach Journal of Physics: Conference Series, 371 (1), 012061.

Ly, DQ, Paramonov, L, Makatsoris, C, Ramsden, J, Wright, H, Holliman, N, Davidson, C, Heggie, M and 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 and Reid, ID (2011) Muonium chemistry and spin dynamics in sulphur, modelling interstitial hydrogen. J Phys Condens Matter, 23 (31).

Ivanovskaya, VV, Zobelli, A, Wagner, P, Heggie, MI, Briddon, PR, Rayson, MJ and Ewels, CP (2011) Low energy graphene edge termination via small diameter nanotube formation Physical Review Letters, 107 (6).

Heggie, MI, Suarez-Martinez, I, Davidson, C and Haffenden, G (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.

Heggie, MI (2011) Journal of Physics: Conference Series: Preface Journal of Physics: Conference Series, 281 (1).

Latham, CD, Haffenden, GL, Heggie, MI, Suarez-Martinez, I and 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), 056101.

Latham, CD, Heggie, MI, Gámez, JA, Suárez-Martínez, I, Ewels, CP and Briddon, PR (2008) The di-interstitial in graphite Journal of Physics: Condensed Matter, 20 (39).

Savini, G, Savini, G, Marocchi, A, Suarez-Martinez, I, Haffenden, G, Heggie, MI and Öberg, S (2007) Anomaly enhancement of the dislocation velocity in SiC Physica B: Condensed Matter, 401-40. pp. 62-66.

Suarez-Martinez, I, Savini, G, Haffenden, G, Campanera, JM and 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.

Savini, G, El-Barbary, AA, Heggie, MI and Oberg, S (2007) Partial dislocations under forward bias in SiC Materials Science Forum, 556-55. pp. 279-282.

Savini, G, Blumenau, AT, Heggie, MI and 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.

Telling, RH and Heggie, MI (2007) Radiation defects in graphite Philosophical Magazine, 87 (31). pp. 4797-4846.

Suarez-Martinez, I, Savini, G, Zobellil, A and Heggie, M (2007) Dislocations in carbon nanotube walls. J Nanosci Nanotechnol, 7 (10). pp. 3417-3420.

Campanera, JM, Savini, G, Suarez-Martinez, I and Heggie, MI (2007) Density functional calculations on the intricacies of Moiré patterns on graphite Physical Review B - Condensed Matter and Materials Physics, 75 (23).

Savini, G, Heggie, MI, Öberg, S and Briddon, PR (2007) Electrical activity and migration of 90° partial dislocations in SiC New Journal of Physics, 9.

Suarez-Martinez, I, El-Barbary, AA, Savini, G and Heggie, MI (2007) First-principles simulations of boron diffusion in graphite. Phys Rev Lett, 98 (1).

Savini, G, Heggie, MI and Öberg, S (2007) Core structures and kink migrations of partial dislocations in 4H-SiC Faraday Discussions, 134. pp. 353-367.

Bichoutskaia, E, Heggie, MI, Lozovik, YE and Popov, AM (2006) Diffusion of walls in double-walled carbon nanotubes Fullerenes Nanotubes and Carbon Nanostructures, 14 (2-3). pp. 215-220.

Suarez-Martinez, I, Savini, G and Heggie, MI (2006) First principles modelling of scroll-to-nanotube defect: Screw-type dislocation Materials Science Forum, 527-52 (PART 2). pp. 1583-1586.

Bichoutskaia, E, Heggie, MI, Lozovik, YE and Popov, AM (2006) Multi-walled nanotubes: CommensurateIncommensurate phase transition and NEMS applications Fullerenes Nanotubes and Carbon Nanostructures, 14 (2-3). pp. 131-140.

Savini, G, Heggie, MI and Öberg, S (2006) Peierls barriers and core properties of partial dislocations in SiC Materials Science Forum, 527-52 (PART 1). pp. 359-362.

Ewels, CP, Van Lier, G, Charlier, JC, Heggie, MI and Briddon, PR (2006) Pattern formation on carbon nanotube surfaces. Phys Rev Lett, 96 (21).

Goss, JP, Briddon, PR, Jones, R and Heggie, MI (2006) Platelets and the 110 a0 4 {001} stacking fault in diamond Physical Review B - Condensed Matter and Materials Physics, 73 (11).

Bichoutskaia, E, Heggie, MI, Popov, AM and Lozovik, YE (2006) Interwall interaction and elastic properties of carbon nanotubes Physical Review B - Condensed Matter and Materials Physics, 73 (4).

El-Barbary, AA, Trasobares, S, Ewels, CP, Stephan, O, Okotrub, AV, Bulusheva, LG, Fall, CJ and Heggie, MI (2006) Electron spectroscopy of carbon materials: Experiment and theory Journal of Physics: Conference Series, 26 (1). pp. 149-152.

Savini, G, Heggie, MI, Ewels, CP, Martsinovich, N, Jones, R and Blumenau, AT (2005) Structure and energy of the 90° partial dislocations in wurtzite-GaN Materials Science Forum, 483-48. pp. 1057-1060.

Martsinovich, N, Martínez, IS and Heggie, MI (2005) First principles modelling of (100) H-induced platelets in silicon Physica Status Solidi C: Conferences, 2 (6). pp. 1771-1780.

Jones, R, Heggie, MI and Goss, JP (2005) Comment on "a/[110] stacking fault model for platelets in diamond". Phys Rev Lett, 95 (13).

Rosa, AL, El-Barbary, AA, Heggie, MI and 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.

Tournus, F, Latil, S, Heggie, MI and Charlier, JC (2005) π-stacking interaction between carbon nanotubes and organic molecules Physical Review B - Condensed Matter and Materials Physics, 72 (7).

Scarle, S, Ewels, CP and Heggie, MI (2005) Simulation of the delamination of thin films European Physical Journal B, 46 (4). pp. 529-534.

Bichoutskaia, E, Popov, AM, El-Barbary, A, Heggie, MI and Lozovik, YE (2005) Ab initio study of relative motion of walls in carbon nanotubes Physical Review B - Condensed Matter and Materials Physics, 71 (11).

Campanera, JM, Heggie, MI and Taylor, R (2005) Analysis of polyaddition levels in i-Sc3NC80. J Phys Chem B, 109 (9). pp. 4024-4031.

Martsinovich, N, Rosa, AL, Heggie, MI and Briddon, PR (2004) First principles calculations of hydrogen aggregation in silicon Defect and Diffusion Forum, 230-23. pp. 81-91.

Vougioukalakis, GC, Prassides, K, Campanera, JM, Heggie, MI and Orfanopoulos, M (2004) Open-cage fullerene derivatives with 15-membered-ring orifices. J Org Chem, 69 (13). pp. 4524-4526.

Bulusheva, LG, Okotrub, AV, Dettlaff-Weglikowska, U, Roth, S and Heggie, MI (2004) Electronic structure and arrangement of purified HiPco carbon nanotubes Carbon, 42 (5-6). pp. 1095-1098.

Scarle, S, Ewels, CP, Heggie, MI and 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, Ewels, CP and Briddon, PR (2003) Density-functional theory calculations on H defects in Si Physica B: Condensed Matter, 340-34. pp. 654-658.

Blumenau, AT, Fall, CJ, Elsner, J, Jones, R, Heggie, MI and Frauenheim, T (2003) A theoretical investigation of dislocations in cubic and hexagonal gallium nitride Physica Status Solidi C: Conferences (6 SPEC). pp. 1684-1709.

Martsinovich, N, Heggie, MI and Ewels, CP (2003) First-principles calculations on the structure of hydrogen aggregates in silicon and diamond Journal of Physics Condensed Matter, 15 (39).

El-Barbary, AA, Telling, RH, Ewels, CP, Heggie, MI and 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 and Briddon, PR (2003) Metastable Frenkel pair defect in graphite: source of Wigner energy? Phys Rev Lett, 91 (2).

Telling, RH and Heggie, MI (2003) Stacking fault and dislocation glide on the basal plane of graphite Philosophical Magazine Letters, 83 (7). pp. 411-421.

Telling, RH, Ewels, CP, El-Barbary, AA and Heggie, MI (2003) Wigner defects bridge the graphite gap. Nat Mater, 2 (5). pp. 333-337.

Cousins, CSG and 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.

Jones, R, Fall, CJ, Gutiérrez-Sosa, A, Bangert, U, Heggie, MI, Blumenau, AT, Frauenheim, T and 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.

Heggie, MI, Ewels, CP, Martsinovich, N, Scarle, S, Jones, R, Goss, JP, Hourahine, B and 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.

Blumenau, AT, Fall, CJ, Jones, R, Heggie, MI, Briddon, PR, Frauenheim, T and Öberg, S (2002) Straight and kinked 90° partial dislocations in diamond and 3C-SiC Journal of Physics Condensed Matter, 14 (48). pp. 12741-12747.

Gutiérrez-Sosa, A, Bangert, U, Harvey, AJ, Fall, CJ, Jones, R, Briddon, PR and 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 and 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 and 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 and Öberg, S (2002) Theory of hydrogen in diamond Physical Review B - Condensed Matter and Materials Physics, 65 (11). pp. 1152071-11520713.

Fall, CJ, Jones, R, Briddon, PR, Blumenau, AT, Frauenheim, T and 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.

Bulusheva, LG, Okotrub, AV, Kuznetsov, VL, Chuvilin, AL, Butenko, YV and Heggie, MI (2002) Topology and electronic structure of onion-like carbon and graphite/diamond nanocomposites Materials Research Society Symposium - Proceedings, 703. pp. 381-386.

Ewels, CP, Heggie, MI and Briddon, PR (2001) Adatoms and nanoengineering of carbon

Scarle, S, Martsinovich, N, Ewels, CP and Heggie, MI (2001) Kinetic Monte Carlo study of dislocation motion in silicon: Soliton model and hydrogen enhanced glide Physica B: Condensed Matter, 308-31. pp. 493-496.

Okotrub, AV, Bulusheva, LG, Kuznetsov, VL, Butenko, YV, Chuvilin, AL and 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.

Ewels, CP, Wilson, NT, Heggie, MI, Jones, R and Briddon, PR (2001) Graphitization at diamond dislocation cores Journal of Physics Condensed Matter, 13 (40). pp. 8965-8972.

Goss, JP, Hourahine, B, Jones, R, Heggie, MI and Briddon, PR (2001) p-type surface doping of diamond: A first-principles study Journal of Physics Condensed Matter, 13 (40). pp. 8973-8978.

Goss, JP, Jones, R, Heggie, MI, Ewels, CP, Briddon, PR and Öberg, S (2001) First Principles Studies of H in Diamond Physica Status Solidi (A) Applied Research, 186 (2). pp. 263-268.

Cox, SFJ, Cottrell, SP, Charlton, M, Donnelly, PA, Ewels, C, Heggie, M and Hourahine, B (2001) A molecular radical model for hydrogen and muonium in graphite Journal of Physics Condensed Matter, 13 (10). pp. 2169-2175.

Blumenau, AT, Elsner, J, Jones, R, Heggie, MI, Öberg, S, Frauenheim, T and Briddon, PR (2000) Dislocations in hexagonal and cubic GaN Journal of Physics Condensed Matter, 12 (49). pp. 10223-10233.

Jenkins, S and Heggie, MI (2000) Quantitative analysis of bonding in 90° partial dislocation in diamond Journal of Physics Condensed Matter, 12 (49). pp. 10325-10333.

Heggie, MI, Jenkins, S, Ewels, CP, J̈emmer, P, Jones, R and 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.

Jenkins, S, Heggie, MI and Taylor, R (2000) Aromaticity of [60]fullerene derivatives (C60Xn, X = H, F; n = 18, 36) constrained to have planar hexagonal rings Journal of the Chemical Society. Perkin Transactions 2 (12). pp. 2415-2419.

Elsner, J, Blumenau, AT, Frauenheim, T, Jones, R and Heggie, MI (2000) Structural and electronic properties of line defects in GaN MRS Internet Journal of Nitride Semiconductor Research, 5 (SUPPL.).

Ewels, CP, Leoni, S, Heggie, MI, Jemmer, P, Hernandez, E, Jones, R and Briddon, PR (2000) Hydrogen interaction with dislocations in Si Phys Rev Lett, 84 (4). pp. 690-693.

Leary, P, Ewels, CP, Heggie, MI, Jones, R and Briddon, PR (2000) Modelling carbon for industry: Radiolytic oxidation Physica Status Solidi (B) Basic Research, 217 (1). pp. 429-447.

Elsner, J, Frauenheim, T, Haugk, M, Gutierrez, R, Jones, R and Heggie, MI (1999) Extended defects in GaN: A theoretical study MRS Internet Journal of Nitride Semiconductor Research, 4 (SUPPL.).

Elsner, J, Fraucnheim, T, Haugk, M, Gutierrez, R, Jones, R and Heggie, MI (1999) Extended defects in GaN: a theoretical study Materials Research Society Symposium - Proceedings, 537.

Jones, R, Elsner, J, Haugk, M, Gutierrez, R, Frauenheim, TH, Heggie, MI, Öberg, S and Briddon, PR (1999) Interaction of Oxygen with Threading Dislocations in GaN Physica Status Solidi (A) Applied Research, 171 (1). pp. 167-173.

Gutiérrez, R, Haugk, M, Frauenheim, T, Elsner, J, Jones, R, Heggie, MI, Öberg, S and 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.

Elsner, J, Kaukonen, M, Heggie, MI, Haugk, M, Frauenheim, T and 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, Heggie, MI, Sitch, PK, Haugk, M, Frauenheim, T, Öberg, S and 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.

Elsner, J, Jones, R, Haugk, M, Gutierrez, R, Frauenheim, T, Heggie, MI, Öberg, S and 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.

Heggie, MI, Terrones, M, Eggen, BR, Jungnickel, G, Jones, R, Latham, CD, Briddon, PR and Terrones, H (1998) Quantitative density-functional study of nested fullerenes Physical Review B: Condensed Matter and Materials Physics, 57 (21). pp. 13339-13342.

Jungnickel, G, Sitch, PK, Frauenheim, T, Eggen, BR, Heggie, MI, Latham, CD and Cousins, CSG (1998) Nitrogen doping in purely sp2 bonded forms of carbon Physical Review B: Condensed Matter and Materials Physics, 57 (2). R661-R665.

Elsner, J, Jones, R, Sitch, PK, Frauenheim, T, Heggie, MI, Öberg, S and Briddon, PR (1997) Structural and electrical properties of threading dislocations in GaN Materials Science Forum, 258-26 (PART 2). pp. 1203-1210.

Elsner, J, Jones, R, Sitch, PK, Porezag, VD, Elstner, M, Frauenheim, T, Heggie, MI, Öberg, S and 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 and 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 and Briddon, PR (1997) Carbon atoms catalyse fullerene growth Fullerene Science and Technology, 5 (4). pp. 727-745.

Eggen, BR, Heggie, MI, Jungnickel, G, Latham, CD, Jones, R and Briddon, PR (1996) Autocatalysis during fullerene growth Science, 272 (5258). pp. 87-89.

Heggie, MI, Jungnickel, G and Latham, CD (1996) The theory of CVD diamond growth Diamond and Related Materials, 5 (3–5). pp. 236-241.

Jungnickel, G, Porezag, D, Frauenheim, T, Heggie, MI, Lambrecht, WRL, Segall, B and 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 and Jones, R (1996) Cooperative polarisation in ice Ih and the unusual strength of the hydrogen bond Chemical Physics Letters, 249 (5-6). pp. 485-490.

Heggie, MI, Latham, CD, Maynard, SCP and Jones, R (1996) Cooperative polarization in ice Ih 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 and Briddon, PR (1996) Energetics of fullerene isomer transformation Synthetic Metals, 77 (1–3). pp. 165-168.

Jungnickel, G, Latham, CD, Heggie, MI and Frauenheim, T (1996) On the graphitization of diamond surfaces: the importance of twins Diamond and Related Materials, 5 (1). pp. 102-112.

Sitch, PK, Jones, R, Öberg, S and 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 and 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 and Heggie, MI (1995) Hypothetical C100 molecule and diamond-graphite interface: unstable and metastable states of carbon Diamond and Related Materials, 4 (4). pp. 528-531.

Sitch, P, Jones, R, Öberg, S and Heggie, MI (1994) Structures of dislocations in GaAs and their modification by impurities. Phys Rev B Condens Matter, 50 (23). pp. 17717-17720.

Jones, R, Sitch, P, Oberg, S and Heggie, MI (1994) Theory of dislocations in GaAs Materials Science Forum, 143-4 (pt 3). pp. 1605-1610.

Latham, CD, Heggie, MI, Jones, R and Briddon, PR (1994) The energetics of hydrogenic reactions at diamond surfaces calculated by a local spin-density functional theoretical method Diamond and Related Materials, 3 (11–12). pp. 1370-1374.

Heggie, MI, Latham, CD, Jones, R and Briddon, PR (1994) Instability of tetrahedral bonding for the C100 molecule Physical Review B: Condensed Matter and Materials Physics, 50 (9). pp. 5937-5940.

Latham, CD, Heggie, MI and Jones, R (1993) Ab initio energetics of CVD growth reactions on the three low-index surfaces of diamond Diamond and Related Materials, 2 (12). pp. 1493-1499.

Heggie, MI (1992) A molecular water pump in quartz dislocations Nature, 355 (6358). pp. 337-339.

Estreicher, SK, Latham, CD, Heggie, MI, Jones, R and Öberg, S (1992) Stable and metastable states of C60H: buckminsterfullerene monohydride Chemical Physics Letters, 196 (3-4). pp. 311-316.

Jones, R, Latham, CD, Heggie, MI, Torres, VJB, Öberg, S and Estreicher, SK (1992) Ab initio calculations of the structure and dynamics of C60 and C60 3- Philosophical Magazine Letters: structure and properties of condensed matter, 65 (6). pp. 291-298.

Heggie, MI, Jones, R, Latham, CD, Maynard, SCP and Tole, P (1992) Molecular-diffusion of oxygen and water in crystalline and amorphous silica Philosophical Magazine B, 65 (3). pp. 463-471.

Purton, J, Jones, R, Heggie, M, Öberg, S and Catlow, CRA (1992) LDF pseudopotential calculations of the α-quartz structure and hydrogarnet defect Physics and Chemistry of Minerals, 18 (6). pp. 389-392.

Heggie, MI (1992) Interstitial string model for defective graphites Carbon, 30 (1). pp. 71-74.

Heggie, M, Jones, R and Umerski, A (1991) Pinning effect of phosphorus on dislocation cores in silicon Institute of Physics Conference Series, 117. pp. 125-128.

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.

Heggie, M, Jones, R and 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.

Zheng, Y, Gandais, M and 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.

Heggie, MI and 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 (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.

Nylen, M, Heggie, M and 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 and 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 and 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).

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 and Nylén, M (1985) Dislocations without deep states in α-quartz Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 51 (6). pp. 69-72.

Heggie, M, Jones, R and Nylén, M (1985) Electronic structure of α-quartz, the [1010] surface and perfect stoichiometric dislocations Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 51 (6). pp. 573-580.

Heggie, M and Nylén, M (1984) Dislocation core structures in a quartz derived from α valence force potential Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 50 (5). pp. 543-555.

Heggie, M and Jones, R (1983) THEORETICAL INTERPRETATION OF DISLOCATION GLIDE IN SILICON. Institute of Physics Conference Series (67). pp. 45-53.

Heggie, MI and 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 and Jones, R (1983) Calculation of the localized electronic states associated with static and moving dislocations in silicon Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 48 (4). pp. 379-390.

Heggie, M and Jones, R (1983) Solitons and the electrical and mobility properties of dislocations in silicon Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 48 (4). pp. 365-377.

Heggie, M and Jones, R (1982) GLIDE OF PARTIAL DISLOCATIONS IN SILICON. Journal de Physique (Paris), Colloque, 43 (10). pp. 45-50.

Heggie, M and 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.

Book Section

Heggie, MI and Latham, CD (2011) The atomic-, nano-, and meso-scale origins of graphite’s response to energetic particles In: Computational nanoscience. Theoretical and Computational Chemistry, 4 (12). The Royal Society of Chemistry, Cambridge, pp. 378-414. ISBN 978-1-84973-268-0

Jungnickel, G, Sitch, PK, Frauenheim, T, Cousins, CR, Latham, CD, Eggen, BR and Heggie, MI (2000) Effective doping in novel sp² bonded carbon allotropes In: Handbook of Ceramic Hard Materials. WILEY-VCH Verlag GmbH, Weinheim, Germany, pp. 271-285. ISBN 9783527299720

Conference or Workshop Item

Seabourne, CR, Brydson, R, Brown, AP, Latham, CD and Heggie, MI (2014) EELS modelling of graphitisation In: Electron Microscopy and Analysis Group Conference 2013 (EMAG2013), 2013-09-03 - 2013-09-06, University of York.

Zobelli, A, Bourrellier, R, Amato, M, Meuret, S, Tizei, LHG, Giorgetti, C, Gloter, A, Heggie, MI, March, K, Stephan, O, Reining, L and Kociak, M (2014) Nanometric resolved cathodoluminescence on few-layer h-BN flakes

Heggie, MI, Terrones, M, Eggen, BR, Jungnickel, G, Jones, R, Latham, CD, Briddon, PR and Terrones, H (1997) LDF calculations on large fullerenes and onions In: Fullerenes: Chemistry, Physics, and New Directions IX, 1997-05-04 - 1997-05-09, Montreal, Canada.

Heggie, MI, Latham, CD, Jones, R and Briddon, PR (1995) Local density functional modeling of diamond growth and graphitization In: Fourth International Symposium on Diamond Materials, 1995-05-21 - 1995-05-26, Reno, Nevada.

Heggie, MI, Latham, CD, Jones, R and Briddon, PR (1995) Local density functional modelling of the Stone-Wales transformation in fullerenes In: Fullerenes: Chemistry, Physics, and New Directions VII, 1995-05-21 - 1995-05-26, Reno, Nevada.

Latham, CD, Heggie, MI and Jones, R (1992) Calculations of energy barriers to CVD diamond growth In: Diamond Optics V, 1992-07-19 - ?, San Diego.

Heggie, MI and Latham, CD (1992) Stability of the hypothetical superhard carbon metal H-6

This list was generated on Sat Nov 18 08:37:20 2017 UTC.

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