| Rh13团簇的结构畸变 |
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| 引用本文： | 孔维新,王德璋,段海明.Rh13团簇的结构畸变[J].新疆大学学报(理工版),2006,23(2):185-187,196. |
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| 作者姓名： | 孔维新 王德璋 段海明 |
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| 作者单位： | 新疆大学物理系 新疆乌鲁木齐830046(孔维新，段海明)，新疆轻工职业技术学院 新疆乌鲁木齐830021(王德璋) |
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| 基金项目： | 国家自然科学基金项目(10347010) |
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| 摘 要： | 用基于密度泛函理论的离散变分方法计算了具有Ih和D5d对称性的Rh13团簇的电子结构.通过畸变使具有很高对称性的Ih结构破缺,消除了最高分子轨道的分数占据.我们认为真实的Rh13团簇基态结构不具有完整的Ih对称性而应具有D5d对称性.
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| 关 键 词： | 密度泛函 团簇 对称性 |
| 文章编号： | 1000-2839（2005）02-0185-03 |
| 收稿时间： | 2005-11-29 |
| 修稿时间： | 2005-11-29 |
Structural Distortion of Rh13 Cluster |
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| KONG Wei-xin,WANG De-zhang,DUANG Hai-ming.Structural Distortion of Rh13 Cluster[J].Journal of Xinjiang University(Science & Engineering),2006,23(2):185-187,196. |
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| Authors: | KONG Wei-xin WANG De-zhang DUANG Hai-ming |
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| Institution: | 1. Department of Physics, Xinjiang University, Urumqi, Xinjiang 830046, China; 2. Xinjiang Institute of Light Industry Technology, Urumqi, Xinjiang 830021, China |
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| Abstract: | Electronic structures of 13-atom Rh clusters with $I-h and D-{5d}$ symmetries are studied by using the discrete variational local-spin-density-functional method. The partial occupation of the highest occupied molecular orbital is disappeared by distorting the icosahedral geometry. The real ground state geometry is considered to be a $D-{5d}$ structure but not a perfect icosahedron . |
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| Keywords: | density functional theory cluster symmetry |
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