| 原子簇Ni3B体系的结构特征 |
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| 引用本文： | 方志刚 王娟. 原子簇Ni3B体系的结构特征[J]. 鞍山科技大学学报, 2000, 23(4): 241-243 |
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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： | 根据Ni—B非晶态体系结构的特点及常见组成为Ni3B的实验事实，选择Ni3B原子簇模型．用DFT方法对其双重态和四重态两种多重度进行高水平的理论计算，结果发现低多重度。对称的，几乎平面结构的Ni3B^(2)(a．)最稳定，
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| 关 键 词： | 量子化学 分子结构 原子簇 Ni3B结构 |
Structure Characte of Clusters Ni3B |
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| FANG Zhi-gang,WANG Juan. Structure Characte of Clusters Ni3B[J]. Journal of Anshan University of Science and Technology, 2000, 23(4): 241-243 |
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| Authors: | FANG Zhi-gang WANG Juan |
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| Abstract: | Ni 3B cluster models were chosen according to the structure character of amorphous alloy and experiment fact.Quantum chemistry calculations at high level were performed for the series of Ni 3B with double state and quartet state. It was found that it is most stable structure for Ni 3B (2) (a.) with lower multiplicity, higher symmetry, almost plane. |
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| Keywords: | quantum chemistry molecular structure cluster Ni 3B structure |
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