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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 |
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| Cite this article: |
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BAI Yu-Lin, CHEN Xiang-Rong, ZHOU Xiao-Lin et al 2006 Chin. Phys. Lett. 23 2281-2284 |
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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.
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| Keywords:
81.15.Lm
31.15.Ew
31.15.Qg
36.40.-c
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Published: 01 August 2006
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| PACS: |
81.15.Lm
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(Liquid phase epitaxy; deposition from liquid phases (melts, solutions, And surface layers on liquids))
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31.15.Ew
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31.15.Qg
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36.40.-c
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(Atomic and molecular clusters)
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