| 用密度泛函方法研究中性小银团簇的几何结构 |
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| 引用本文： | 李征,宋晓燕,李幸福.用密度泛函方法研究中性小银团簇的几何结构[J].河南科学,2008,26(11). |
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| 作者姓名： | 李征 宋晓燕 李幸福 |
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| 作者单位： | 嵩县质量技术监督检验测试中心,河南,嵩县,471400;华北水利水电学院,郑州,450011 |
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| 摘 要： | 采用密度泛函的广义梯度近似(GGA)下的BLYP方法,对中性Agn(n=2～12)团簇的几何结构进行了优化,结果表明,Ag2～Ag6团簇为平面结构,从Ag7团簇开始出现三维立体结构,同时发现三角形和畸变的五角双锥为中性银团簇结构的生长基础.
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| 关 键 词： | 密度泛函 银团簇 几何结构 |
DFT Study on Geometric Structure of Neutral Silver Clusters |
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| Li Zheng,Song Xiaoyan,Li Xingfu.DFT Study on Geometric Structure of Neutral Silver Clusters[J].Henan Science,2008,26(11). |
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| Authors: | Li Zheng Song Xiaoyan Li Xingfu |
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| Institution: | Li Zheng1,Song Xiaoyan2,Li Xingfu2(1.Songxian Center of Quality , Technical Supervision Inspection,Songxian 471400,Henan China,2.North China University of Water Conservancy , Hydroelectric Power,Zhengzhou 450011,China) |
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| Abstract: | The first principles calculations based on Density functional theory(DFT)are performed to study the geometric structure of neutral Agn clusters(n=2～12.) The result indicated neutral siliver clusters are planar structure when n≤6 and three-dimension structure from Ag7 to Ag12,and the structure of Ag7 cluster was the base of the Ag10,Ag11 and Ag12 clusters when n=10～12. |
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| Keywords: | density functional theory silver clusters geometric structure |
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