物理化学学报 >> 2003, Vol. 19 >> Issue (12): 1102-1107.doi: 10.3866/PKU.WHXB20031202

研究论文 上一篇    下一篇

硫团簇Sn(n=2～8)结构的朗之万分子动力学计算

白玉林;陈向荣;杨向东;芦鹏飞   

  1. 四川大学原子分子物理所，成都　610065; 宜宾学院电信科技系，宜宾　644000
  • 收稿日期:2003-05-18 修回日期:2003-07-21 发布日期:2003-12-15
  • 通讯作者: 陈向荣 E-mail:ybbaiyulin@163.com

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

Bai Yu-Lin;Chen Xiang-Rong;Yang Xiang-Dong;Lu Peng-Fei   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu　610065;Department of Electronic Information Science and Technology, Yibin University, Yibin　644000
  • Received:2003-05-18 Revised:2003-07-21 Published:2003-12-15
  • Contact: Chen Xiang-Rong E-mail:ybbaiyulin@163.com

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摘要： 引入第一原理密度泛函理论，即赝势密度泛函在实空间的有限差分方法和朗之万分子动力学退火技术，对硫团簇Sn(n=2～8)的结构等进行了计算.结果表明，S3, S4, S5, S6, S7和S8的结构对应为C2v, D2h,信封式Cs, D3d (或船式C2v) ,椅式Cs和D4d的对称结构，其结构参数与有实验数据的S2和S6-8吻合较好.从平均原子结合能看，原子数目越多,硫团簇越为稳定.

关键词: 赝势密度泛函, 实空间, 朗之万分子动力学退火技术, 硫团簇

Abstract: 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 good 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.

Key words: Pseudopotential density-functional theory, Real space, Langevin molecular dynamics annealing technique, Small sulfur clusters