Article

Heggie, Malcolm and Ewels, C (2011) Low-Energy Termination of Graphene Edges via the Formation of Narrow Nanotubes. Physical Review Letters, 107 (6). 065502. ISSN 0031-9007

Heggie, Malcolm (2011) Buckle, ruck and tuck: a proposed new model for the response of graphite to neutron irradiation. Journal of Nuclear Materials, 413. pp. 150-155. ISSN 00223115

Latham, C D, Haffenden, G L, Heggie, M I, Suarez-Martinez, I and Ewels, C P (2010) Comment on "Increase in specific heat and possible hindered rotation of interstitial C2 molecules in neutron-irradiated graphite". Physical Review B, 82 (5). ISSN 1098-0121

Latham, C D, Heggie, M I, Gámez, J A, Suarez-Martinez, I, Ewels, C P and Briddon, P R (2008) The di-interstitial in graphite. Journal of Physics: Condensed Matter, 20 (39). ISSN 0953-8984

Savini, Gianluca, Savini, Giancarlo, Marocchi, Angela, Suarez-Martinez, Irene, Haffenden, Gemma, Heggie, Malcolm I and Öberg, Sven (2007) Anomaly enhancement of the dislocation velocity in SiC. Physica B: Condensed Matter, 401-40. pp. 62-66. ISSN 09214526

Telling, R H and Heggie, M I (2007) Radiation defects in graphite. Philosophical Magazine, 87 (31). ISSN 14786435

Suarez-Martinez, Irene, Savini, Gianluca, Zobelli, Alberto and Heggie, Malcolm (2007) Dislocations in carbon nanotube walls. Journal of Nanoscience and Nanotechnology, 7 (10). pp. 3417-3420. ISSN 15334880

Campanera, J M, Savini, G, Suarez-Martinez, I and Heggie, M I (2007) Density functional calculations on the intricacies of Moire patterns on graphite. Physical Review B, 75 (23). Art. No. 235449. ISSN 1098-0121

Savini, G, Heggie, M I, Öberg, S, Briddon, P R and Unset (2007) Electrical activity and migration of 90 degrees partial dislocations in SiC. New Journal of Physics, 9 (6).

Savini, Gianluca, Heggie, Malcolm I and Öberg, Sven (2007) Core structures and kink migrations of partial dislocations in 4H-SiC. Faraday Discussions, 134 (-). pp. 353-357. ISSN 1359-6640

Suarez Martinez, Irene, El-Barbary, A A, Savini, G and Heggie, M I (2007) First Principles Simulations of Boron Diffusion in Graphite. Physical Review Letters, 98 (1). 015501. ISSN 0031-9007

Bichoutskaia, E, Heggie, M I, Lozovik, YE and Popov, A M (2006) Diffusion of walls in double-walled carbon nanotubes. Fullerenes, Nanotubes and Carbon Nanostructures, 14 (2-3). pp. 215-220. ISSN 1536-383X

Bichoutskaia, E, Heggie, M I, Lozovik, Y E and Popov, A M (2006) Multi-walled nanotubes: Commensurate-Incommensurate phase transition and NEMS applications. Fullerenes, Nanotubes and Carbon Nanostructures, 14 (2-3). pp. 131-140. ISSN 1536-383X

El-Barbary, A A, Trasobares, S, Ewels, C P, Stephan, O, Okotrub, AV, Bulusheva, LG, Fall, C J and Heggie, M I (2006) Electron spectroscopy of carbon materials: Experiment and theory. Journal of Physics: Conference Series, 26 (1). pp. 149-152. ISSN 17426588

Heggie, Malcolm I, Bichoutskaia, Elena, Popov, Audrey M and Lozovik, Yurii E (2006) Interwall interaction and elastic properties of carbon nanotubes. Physical Review B, 73 (4). pp. 1-9. ISSN 1098-0121

Ewels, Chris P, Gregory, Van Lier, Charlier, Jean-Christophe, Heggie, Malcolm I and Briddon, Patrick R (2006) Pattern formation on carbon nanotube surfaces. Physical Review Letters, 96 (21). ISSN 00319007

Gross, J P, Briddon, P R, Jones, R and Heggie, M I (2006) Platelets and the 110 a0 4 {001} stacking fault in diamond. Physical Review B, 73 (11). pp. 1-6. ISSN 1098-0121

Rosa, A L, El-Barbary, A A, Heggie, M I and Briddon, P R (2005) Structural and thermodynamic properties of water related defects in a-quartz. Physics and Chemistry of Minerals, 32 (5-6). pp. 323-331. ISSN 03421791

Scarle, S, Ewels, C P and Heggie, M I (2005) Simulation of the delamination of thin films. European Physical Journal B: Condensed Matter and Complex Systems, 46 (4). pp. 529-534. ISSN 1434-6028

Tournus, F, Latil, S, Heggie, M I and Charlier, J C (2005) pi-stacking interaction between carbon nanotubes and organic molecules. Physical Review B, 72 (7). 0754311-5. ISSN 1098-0121

Bichoutskaia, Elena, Popov, Andrey M, El-Barbary, Ahlam, Heggie, Malcolm I and Lozovik, Yurii E (2005) Ab initio study of relative motion of walls in carbon nanotubes. Physical Review B, 71 (11). pp. 1134031-4. ISSN 1098-0121

Vougioukalakis, Georgios C, Prassides, Kosmas, Campanera, Josep M, Heggie, Malcolm I and Orfanopoulos, Michael (2004) Open-cage fullerene derivatives with 15-membered-ring orifices. Journal of Organic Chemistry, 69 (13). pp. 4524-4526. ISSN 00223263

Martsinovich, N, Rosa, A L, Heggie, M I and Briddon, P R (2004) First principles calculations of hydrogen aggregation in silicon. Defect and Diffusion Forum, 230-23. pp. 81-91. ISSN 10120386

Martsinovich, N, Heggie, M I and Ewels, C P (2003) First-principles calculations on the structure of hydrogen aggregates in silicon and diamond. Journal of Physics Condensed Matter, 15 (39). S2815-S2824. ISSN 09538984

El-Barbary, A A, Telling, R H, Ewels, C P, Heggie, M I and Briddon, P R (2003) Structure and energetics of the vacancy in graphite. Physical Review B, 68 (14). ISSN 0163-1829

Heggie, M I, Ewels, C P, Telling, R H, El-Barbary, A A and Briddon, P R (2003) Metastable Frenkel pair defect in graphite: source of Wigner energy? Physical Review Letters, 91 (2). 025505. ISSN 0031-9007

Telling, Rob H, Ewels, Chris P, El-Barbary, Ahlam and Heggie, Malcolm I (2003) Wigner defects bridge the graphite gap. Nature Materials, 2 (5). pp. 333-337. ISSN 1476-1122

Blumenau, A T, Fall, C J, Elsner, J, Jones, R, Heggie, M I and Frauenheim, T (2003) A theoretical investigation of dislocations in cubic and hexagonal gallium nitride. Physica Status Solidi (C) (6). pp. 1684-1709. ISSN 1862-6351

Ewels, C P, Heggie, M I and Briddon, P R (2002) Adatoms and nanoengineering of carbon. Chemical Physics Letters, 351 (3-4). pp. 178-182. ISSN 0009-2614

Ewels, C P, Leoni, S, Heggie, M I, Jemmer, P, Hernandez, E, Jones, R and Briddon, P R (2000) Hydrogen Interaction with Dislocations in Si. Physical Review Letters, 84 (4). 690 - 693. ISSN 0031-9007

Leary, P, Ewels, C P, Heggie, M I, Jones, R and Briddon, P R (2000) Modelling Carbon for Industry: Radiolytic Oxidation. Physica Status Solidi (B), 217 (1). pp. 429-447. ISSN 0370-1972

Heggie, M I, Terrones, M, Eggen, B R, Jungnickel, G, Jones, R, Latham, C D, Briddon, P R and Terrones, H (1998) Quantitive density-functional study of nested fullerenes. Physical Review B, 57 (21). 133339 - 133342. ISSN 1098-0121

Elsner, J, Jones, R, Sitch, P K, Porezag, V D, Elstner, M, Frauenheim, Th, Heggie, M I, Oberg, S and Briddon, P R (1997) Theory of Threading Edge and Screw Dislocations in GaN. Physical Review Letters, 79 (19). 3672 - 3675. ISSN 00319007

Book Section

Heggie, Malcolm I and Latham, Christopher D (2011) The atomic-, nano-, and meso-scale origins of graphite's response to energetic particles. In: Bichoutskaia, E (ed.) Computational nanoscience. The Royal Society of Chemistry, pp. 378-414. ISBN 978-1-84973-133-1

Conference or Workshop Item

Suarez Martinez, Irene, Savini, G, Haffenden, G, Campanera Alsina, J-M and Heggie, M I (2007) Dislocations of Burgers vector c/2 in graphite. In: International Conference on Extended Defects in Semiconductors, EDS 2006; Halle.

Savini, G, El-Barbary, A A, Heggie, M I and Öberg, Sven (2007) Partial dislocations under forward bias in SiC. In: 6th European Conference on Silicon Carbide and Related Materials, ECSCRM 2006.

Savini, G, Blumenau, A T, Heggie, M I and Öberg, S (2007) Structure and energy of partial dislocations in wurtzite-GaN. In: International Conference on Extended Defects in Semiconductors, EDS 2006; Halle, Halle; 17 September 2006 through 22 September 2006; Code 72959.

Suarez-Martinez, I, Savini, G and Heggie, M I (2006) First principles modelling of scroll-to-nanotube defect: Screw-type dislocation. In: International Conference on Silicon Carbide and Related Materials 2005, (ICSCRM 2005);, Pittsburgh, PA; 18 September 2005 through 23 September 2005; Code 70892.

Savini, G, Heggie, M I and Öberg, Sven (2006) Peierls barriers and core properties of partial dislocations in SiC. In: International Conference on Silicon Carbide and Related Materials 2005, (ICSCRM 2005);, Pittsburgh, PA; 18 September 2005 through 23 September 2005; Code 70892.

Martsinovich, Natalia, Martinez, Irene Suarez and Heggie, Malcolm I (2005) First principles modelling of (100) H-induced platelets in silicon. In: Physica Status Solidi C: Conferences.

Savini, G, Heggie, M I, Ewels, C P, Martsinovich, N, Jones, R and Blumenau, A T (2005) Structure and energy of the 90° partial dislocations in wurtzite-GaN. In: 5th European Conference on Silicon Carbide and Related Materials, ECRSCRM2004, Bologna; 31 August 2004 through 4 September 2004; Code 70376.

Bulusheva, L G, Okotrub, A V, Dettlaff-Weglikowska, U, Roth, S and Heggie, M I (2004) Electronic structure and arrangement of purified HiPco carbon nanotubes. In: European Materials Research Society 2003, Strasbourg; 10 June 2003 through 13 June 2003; Code 62872.

Martsinovich, N, Rosa, A L, Heggie, M I, Ewels, C P and Briddon, P R (2003) Density-functional theory calculations on H defects in Si. In: Proceedings of the 22nd International Conference on Defects in (ICDS-22.