| 平面结构Ga5N5团簇电子结构的第一性原理计算研究= |
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| 引用本文： | 郑浩平,郝静安.平面结构Ga5N5团簇电子结构的第一性原理计算研究=[J].中国物理 B,2005,14(3):529-532. |
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| 作者姓名： | 郑浩平 郝静安 |
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| 作者单位： | Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China;Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China |
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| 基金项目： | Project supported by the Science and Technology Development Foundation of Shanghai (Grant No 00JC14051), and by the Shanghai Supercomputer Center. |
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| 摘 要： | 用基于密度泛函理论的第一性原理、全电子、从头算法研究了Ga5N5团簇的一个奇异的稳定平面结构，给出其电子结构、电子亲和势、电离能和结合能。计算结果显示Ga5N5团簇的该平面结构是稳定的，没有自旋磁矩。计算发现在团簇的N3基团中的结合在一起的三个氮原子间有大的电荷转移，尽管没有自由的N3分子能存在。这也许对Ga5N5团簇的具有最低基态能量的该平面结构的稳定性是重要的。
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| 关 键 词： | GanNn团簇 电子结构 |
| 收稿时间： | 2004-08-18 |
Ab initio study of the electronic properties of the planar Ga5N5 cluster |
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| Zheng Hao-Ping and Hao Jing-An.Ab initio study of the electronic properties of the planar Ga5N5 cluster[J].Chinese Physics B,2005,14(3):529-532. |
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| Authors: | Zheng Hao-Ping and Hao Jing-An |
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| Institution: | Pohl Institute of Solid State Physics, Tongji University, Shanghai 200092, China |
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| Abstract: | The first-principles, all-electron, ab initio calculations have been performed for an the amazing stable planar structure of Ga5N5theory. Electronic structure, electron affinity, ionization potential, and binding energy are obtained. No spin magnetic moment is found. The results show that the planar structure of the Ga5N5 cluster is stable. It is found that for the planar structure of Ga5N5 cluster, three nitrogen atoms in the N3 subunit bind together with large electron transfer although no free N3 can exist. This may be important to the stability of the planar structure of the Ga5N5 cluster which has the lowest ground-state energy. |
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| Keywords: | GanNn cluster electronic structure |
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