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(SiO2)n团簇的基态能量和结构

Energies and Structures of (SiO2)n Clusters

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【作者】 王诚刘磊李郁芬

【Author】 Wang Cheng; Liu Lei; Li Yufen (Department of Physics and State Key Joint Laboratory for Materials Modification by Laser,lon and Electron Beams,Fudan University,Shanghai 200433)

【机构】 复旦大学物理系!上海200433

【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,

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

【基金】 国家自然科学基金
  • 【文献出处】 物理化学学报 ,ACTA PHYSICO-CHIMICA SINICA , 编辑部邮箱 ,1999年02期
  • 【分类号】O641
  • 【下载频次】84
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