| 中性小银团簇几何结构的研究 |
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| 引用本文： | 李幸福,张巧丽,李宝玉.中性小银团簇几何结构的研究[J].华北水利水电学院学报,2008,29(4). |
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| 作者姓名： | 李幸福 张巧丽 李宝玉 |
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| 作者单位： | 华北水利水电学院,河南,郑州,450011;河南省郑州水利学校,河南,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 |
Study on Geometric Structure of Neutral Silver Clusters |
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| LI Xing-fu,ZHANG Qiao-li,LI Bao-yu.Study on Geometric Structure of Neutral Silver Clusters[J].Journal of North China Institute of Water Conservancy and Hydroelectric Power,2008,29(4). |
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| Authors: | LI Xing-fu ZHANG Qiao-li LI Bao-yu |
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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 results indicat that,neutral siliver clusters are planar structure when n≤6,and three-dimension structure from Ag7 to Ag12,and the structure of Ag7 cluster is the base of the Ag10,Ag11 and Ag12 clusters. |
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| Keywords: | density functional theory silver clusters geometric structure |
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