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.