物理化学学报 >> 1999, Vol. 15 >> Issue (02): 143-149.doi: 10.3866/PKU.WHXB19990210

研究论文 上一篇    下一篇

(SiO2)n团簇的基态能量和结构

王诚, 刘磊, 李郁芬   

  1. 复旦大学物理系,三束材料改性国家重点联合实验室,上海 200433
  • 收稿日期:1998-04-23 修回日期:1998-07-15 发布日期:1999-02-15
  • 通讯作者: 刘磊

Energies and Structures of (SiO2)n Clusters

Wang Cheng, Liu Lei, Li Yu-Fen   

  1. Department of Physics and State Key Joint Laboratory for Materials Modification by Laser,Ion and Electron Beams,Fudan University,Shanghai 200433
  • Received:1998-04-23 Revised:1998-07-15 Published:1999-02-15
  • Contact: Liu Lei

摘要:

应用遗传算法对二氧化硅团簇(SiO2)n(n≤20)的结构进行了优化计算. 分析讨论了结构和结合能随团簇尺寸的变化规律,发现(SiO2)n团簇系列不存在明显的幻数,并在n≤20的范围内,不呈现出相应大块物质的结构特征,

关键词: 二氧化硅团簇, 团簇结构, 遗传算法

Abstract:

The energies and structures of (SiO2)n clusters bound by a reliable empirical potential function have been studied A genetic algorithm has been used to search for the global minima on the empirical potential surface. The dependence of energy and structure of (SiO2 )n clusters on cluster size has been analysized and discussed, the results slow that no magic numbers in (SiO2)n clusters obviously exist, and, in the range of n≤20, there are no evidence for (SiO2)n to show the structural characters of the corresponding bulk materials.

Key words: Silica clusters, Cluster structures, Genetic algorithm