| 原子簇NiBM结构及成键特性 |
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| 引用本文： | 方志刚 王娟. 原子簇NiBM结构及成键特性[J]. 鞍山科技大学学报, 2000, 23(5): 321-324 |
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| 作者姓名： | 方志刚 王娟 |
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| 作者单位： | [1]鞍山钢铁学院化学工程学院，辽宁鞍山114002 [2]鞍山钢铁学院分析测试中心，辽宁鞍山114002 |
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| 摘 要： | 用DFT方法对原子簇NiBM(M=1—4)不同多重度的各种构型进行高水平的量子化学计算，发现随B原子的增加B原子之间的成键增强，Ni—B键，B—B键均对NiB2^(3)，NiB3^(2)和NiB4^(1)分子的稳定性有很大贡献．
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| 关 键 词： | 原子簇 NiBM结构 成键特性 |
Clusters NiBM Molecular Structure and Bonding Character |
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| FANG Zhi-gang,WANG Juan. Clusters NiBM Molecular Structure and Bonding Character[J]. Journal of Anshan University of Science and Technology, 2000, 23(5): 321-324 |
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| Authors: | FANG Zhi-gang WANG Juan |
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| Abstract: | Quantum Chemical calculations at high level were performed for the series of NiB M (N) (M=1?4) molecule with different multiplicity. B?B bond was found to strengthen with the increasing of number of B atom. Ni?B bond and B?B bond have a great contribution to stability for clusters NiB 2 (3) , NiB 3 (2) and NiB 4 (1) . |
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| Keywords: | cluster NiB M structure bonding character |
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