| [NH3（H2O）n]^-（n=2—4）团簇结构和电子结合方式研究 |
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| 引用本文： | 王全军,胡维军. [NH3（H2O）n]^-（n=2—4）团簇结构和电子结合方式研究[J]. 杭州师范学院学报(自然科学版), 2008, 7(2): 117-120 |
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| 作者姓名： | 王全军 胡维军 |
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| 作者单位： | 山东师范大学,物理与电子科学学院,山东,济南,250014 |
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| 摘 要： | 采用密度泛函理论B3LYP／6—311＋＋g^＊＊方法对[NH3（H2O）n]^-（n=2—4）团簇的结构和频率进行研究，从而得到[NH3（H2O）n]（n=2—4）团簇的基态结构，得到的结构与SubhaPratihar等的研究一致．同时，文章还研究了水氨团簇的电子束缚方式和偶极矩，结果表明，在n=2时，电子束缚方式为表面束缚，而在n=3，4时，既有表面束缚方式，又有内部束缚方式．
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| 关 键 词： | ^-团簇 密度泛函 基态结构 电子束缚方式 |
| 文章编号： | 1674-232X(2008)02-0117-04 |
| 修稿时间： | 2007-12-06 |
Studies on Geometries and Electron Binding States of [NH3(H2O)n]-(n=2-4) Clusters |
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| WANG Quan-jun,HU Wei-jun. Studies on Geometries and Electron Binding States of [NH3(H2O)n]-(n=2-4) Clusters[J]. Journal of Hangzhou Teachers College(Natural Science), 2008, 7(2): 117-120 |
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| Authors: | WANG Quan-jun HU Wei-jun |
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| Affiliation: | (College of Physics and Electronics, Shandong Normal University, Jinan 250014, China) |
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| Abstract: | B3LYP/6 311＋＋g^＊＊ density funtional theory calculation has been carried out on structure and frequency of [NH3（H2O）n]^- （n=2--4） cluster, ground state structures of [NH3（H2O）n]^- （n=2--4） clusters were found. The geometries are in agreement with studies by Subha Pratihar. The excess electron binding states and dipole moment were also studied. It is found that only surface binding state for n= 2. However, for n= 3 and 4, both surface and interiorlike binding states are found to exist for the excess electron. |
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| Keywords: | ^-cluster density funtional theory ground state structures the excess electron binding states |
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