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Citation: Bai Yu-Lin, Chen Xiang-Rong, Yang Xiang-Dong, Lu Peng-Fei. Structures of Small Sulfur Clusters S_n(n=2～8) from Langevin Molecular Dynamics Methods[J]. Acta Physico-Chimica Sinica, ;2003, 19(12): 1102-1107. doi: 10.3866/PKU.WHXB20031202 shu

Structures of Small Sulfur Clusters S_n(n=2～8) from Langevin Molecular Dynamics Methods

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu　610065;Department of Electronic Information Science and Technology, Yibin University, Yibin　644000

Received Date: 18 May 2003
Available Online: 15 December 2003

A first-principles density-functional theory method, i.e. the finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique (PDFMD),is introduced to describe the structures and properties of small sulfur clusters Sn(n=2～8). It is found that the ground state structures of S3, S4, S5, S6, S7 and S8 are C2v, D2h, envelope-shaped Cs, D3d (or boat-shaped C2v), a chair-shaped Cs and D4d symmetry structures, respectively, which are in od agreement with experiment. It is shown that the more the number of atom in the cluster, the more stable it is for small sulfur clusters.
- Pseudopotential density-functional theory;Real space;Langevin molecular dynamics annealing technique;Small sulfur clusters
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Structures of Small Sulfur Clusters Sn(n=2～8) from Langevin Molecular Dynamics Methods

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通讯作者: 陈斌, bchen63@163.com

Structures of Small Sulfur Clusters S_n(n=2～8) from Langevin Molecular Dynamics Methods