Reverse Monte Carlo simulation: the structure of amorphous silicon
作者： László Pusztai , Sándor Kugler
DOI: 10.1016/0022-3093(93)90513-W
关键词: Monte Carlo method 、 Statistical physics 、 Monte Carlo molecular modeling 、 Amorphous silicon 、 Structure factor 、 Reverse Monte Carlo 、 Molecular geometry 、 Dynamic Monte Carlo method 、 Tetrahedron 、 Chemistry
摘要: Abstract Using the structure factor obtained experimentaly three dimensional large scale models were constructed by Reverse Monte Carlo simulation for determination of atomic a-Si. It is shown that several possessing different cosine distributions bond angles are consistent with experimental data. All these models, however, contain tetrahedral angle as a main feature, only exclusiveness it varies.
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sci-hub.se 参考文章(7)
Shi Yun-yu, Wang Lu, W. F. Van Gunsteren, ON THE APPROXIMATION OF SOLVENT EFFECTS ON THE CONFORMATION AND DYNAMICS OF CYCLOSPORIN A BY STOCHASTIC DYNAMICS SIMULATION TECHNIQUES Molecular Simulation. ,vol. 1, pp. 369- 383 ,(1988) , 10.1080/08927028808080959
László Pusztai, Gergely Tóth, On the uniqueness of the Reverse Monte Carlo simulation. I. Simple liquids, partial radial distribution functions Journal of Chemical Physics. ,vol. 94, pp. 3042- 3049 ,(1991) , 10.1063/1.459827
R. L. McGreevy, L. Pusztai, Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures Molecular Simulation. ,vol. 1, pp. 359- 367 ,(1988) , 10.1080/08927028808080958
R. L. McGreevy, M. A. Howe, Determination of Three Body Correlations in Simple Liquids by RMC Modelling of Diffraction Data. I. Theoretical Tests Physics and Chemistry of Liquids. ,vol. 24, pp. 1- 12 ,(1991) , 10.1080/00319109108030643
J M Holender, G J Morgan, Molecular dynamics simulations of a large structure of amorphous Si and direct calculations of the structure factor Journal of Physics: Condensed Matter. ,vol. 3, pp. 1947- 1952 ,(1991) , 10.1088/0953-8984/3/12/025
S. Kugler, G. Molnár, G. Petö, E. Zsoldos, L. Rosta, A. Menelle, R. Bellissent, Neutron-diffraction study of the structure of evaporated pure amorphous silicon Physical Review B. ,vol. 40, pp. 8030- 8032 ,(1989) , 10.1103/PHYSREVB.40.8030
J. Blétry, Sphere and distance models for binary disordered systems Philosophical Magazine Part B. ,vol. 62, pp. 469- 508 ,(1990) , 10.1080/13642819008215248