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中国物理学会期刊

(SiO2)n-(n≤7)团簇的密度泛函研究

CSTR: 32037.14.aps.59.4598

Density functional theory study of silica clusters (SiO2)n-(n≤7)

CSTR: 32037.14.aps.59.4598
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  • 采用密度泛函理论中的广义梯度近似对(SiO2)n-(n≤7)负离子团簇的几何构型进行了优化,并对能量和频率进行了计算. 通过对计算结果的分析发现, 与近邻尺寸的团簇比较, (SiO2)4-团簇最低能量结构更加稳定; (SiO2)n-(n≥4

     

    Geometric structures of (SiO2)n-(n≤7)anion clusters are optimized by using the generalized gradient approximation density functional theory. The energy and vibrational frequency have been calculated. The lowest energy (SiO2)4- cluster is found to be more thermodynamically favored compared with other neighboring sized cluster isomers. Additionally,the lowest energy (SiO2)n-(n≥4)clusters grow up regularly based on the lowest energy (SiO2)4- cluster.

     

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