First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters
BAI Yu-Lin1,3, CHEN Xiang-Rong2,3, ZHOU Xiao-Lin3, CHENG Xiao-Hong1, YANG Xiang-Dong1,2
1Department of Physics and Electronic Information, Yibin University, Yibin 644000
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
3Department of Physics, Sichuan Normal University, Chengdu 610066
First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters
BAI Yu-Lin1,3;CHEN Xiang-Rong2,3;ZHOU Xiao-Lin3;CHENG Xiao-Hong1;YANG Xiang-Dong1,2
1Department of Physics and Electronic Information, Yibin University, Yibin 644000
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
3Department of Physics, Sichuan Normal University, Chengdu 610066
Abstract： We investigate the structures and the melting temperature of the Si6 cluster by using the first-principles pseudopotential method in real space and Langevin molecular dynamics. It is shown that the ground structure of the Si6 cluster is a square bipyramid, and the corresponding melting temperature is about 1923K. In the heating procedure, the structures of the Si6 cluster change from high symmetry structures containing 5--8 bonds, via prolate structures containing 3--4 bonds, to oblate structures containing 1--2 bonds.
BAI Yu-Lin;CHEN Xiang-Rong;ZHOU Xiao-Lin;CHENG Xiao-Hong;YANG Xiang-Dong;. First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters[J]. 中国物理快报, 2006, 23(8): 2281-2284.
BAI Yu-Lin, CHEN Xiang-Rong, ZHOU Xiao-Lin, CHENG Xiao-Hong, YANG Xiang-Dong,. First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters. Chin. Phys. Lett., 2006, 23(8): 2281-2284.
2006, Vol. 23 
