Amorphizing non-cubic structures of carbon. The case of rhombohedral and hexagonal crystalline supercells
作者： C. Romero , Z. Mata , M. Lozano , H. Barrón , R.M. Valladares
DOI: 10.1016/J.JNONCRYSOL.2004.03.031
关键词: Crystal structure 、 Metastability 、 Symmetry (physics) 、 Condensed matter physics 、 Trigonal crystal system 、 Crystallography 、 Ab initio 、 Thermal 、 Ab initio quantum chemistry methods 、 Carbon 、 Chemistry
摘要: Abstract We have recently developed a procedure to amorphize structures of some semiconducting elements starting from cubic supercells. This includes the use an ab initio computer code based on Harris functional, 64 or 216 atoms in originally crystalline supercells, and thermal that heats samples just below their corresponding melting temperature. Here we report non-cubic supercells: graphitic hexagonal (72 atoms) rhombohedral (108 both with density ρ =2.239 g/cm 3 . The form is metastable whereas stable. find radial distribution functions as well atomic topologies are similar cases, indicating symmetry initial structure does not affect final amorphized samples.
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A.A. Valladares, F. Alvarez, Z. Liu, J. Sticht, J. Harris, Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si European Physical Journal B. ,vol. 22, pp. 443- 453 ,(2001) , 10.1007/S100510170094
Fernando Alvarez, C.C. Dı́az, R.M. Valladares, Ariel A. Valladares, Ab initio generation of amorphous carbon structures Diamond and Related Materials. ,vol. 11, pp. 1015- 1018 ,(2002) , 10.1016/S0925-9635(01)00648-3
G. Jungnickel, M. Kühn, S. Deutschmann, F. Richter, U. Stephan, P. Blaudeck, Th. Frauenheim, Structure and chemical bonding in high density amorphous carbon Diamond and Related Materials. ,vol. 3, pp. 1056- 1065 ,(1994) , 10.1016/0925-9635(94)90118-X
Giulia Galli, Richard M. Martin, Roberto Car, Michele Parrinello, Structural and electronic properties of amorphous carbon. Physical Review Letters. ,vol. 62, pp. 555- 558 ,(1989) , 10.1103/PHYSREVLETT.62.555
Z Lin, J Harris, A localized-basis scheme for molecular dynamics Journal of Physics: Condensed Matter. ,vol. 5, pp. 1055- 1080 ,(1993) , 10.1088/0953-8984/5/8/008
N. A. Marks, D. R. McKenzie, B. A. Pailthorpe, M. Bernasconi, M. Parrinello, Ab initio simulations of tetrahedral amorphous carbon Physical Review B. ,vol. 54, pp. 9703- 9714 ,(1996) , 10.1103/PHYSREVB.54.9703
Fang Li, Jeffrey S. Lannin, Radial distribution function of amorphous carbon. Physical Review Letters. ,vol. 65, pp. 1905- 1908 ,(1990) , 10.1103/PHYSREVLETT.65.1905
J. Harris, Simplified method for calculating the energy of weakly interacting fragments Physical Review B. ,vol. 31, pp. 1770- 1779 ,(1985) , 10.1103/PHYSREVB.31.1770
K. W. R. Gilkes, P. H. Gaskell, J. Robertson, COMPARISON OF NEUTRON-SCATTERING DATA FOR TETRAHEDRAL AMORPHOUS CARBON WITH STRUCTURAL MODELS Physical Review B. ,vol. 51, pp. 12303- 12312 ,(1995) , 10.1103/PHYSREVB.51.12303
R. Car, M. Parrinello, Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study. Physical Review Letters. ,vol. 60, pp. 204- 207 ,(1988) , 10.1103/PHYSREVLETT.60.204