| NiB,Ni_2B,Ni_3B原子簇结构及成键特性的DFT研究 |
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| 引用本文： | 方志刚,王娟.NiB,Ni_2B,Ni_3B原子簇结构及成键特性的DFT研究[J].鞍山科技大学学报,1999(1). |
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| 作者姓名： | 方志刚 王娟 |
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| 作者单位： | 鞍山钢铁学院应用化学系(方志刚)，鞍山钢铁学院分析测试中心(王娟) |
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| 摘 要： | 用ＤＦＴ方法对ＮｉＢ，Ｎｉ２Ｂ，Ｎｉ３Ｂ二重态和四重态两种多重度的各种可能构型进行高水平的量子化学计算，结果发现Ｎｉ，Ｂ原子所带电荷的正负与原子簇的组成和结构有关，存在较强Ｎｉ，Ｂ的相互作用，Ｎｉ－Ｂ键对ＮｉＢ，Ｎｉ２Ｂ，Ｎｉ３Ｂ分子的稳定性有很大贡献
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| 关 键 词： | 原子簇 NiB Ni_2B Ni_3B DFT 键级 电荷 |
DFT Study of NiB,Ni2B,Ni3B Clustres Structure and Bonding Character |
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| FANG Zhigang,WANG Juan.DFT Study of NiB,Ni2B,Ni3B Clustres Structure and Bonding Character[J].Journal of Anshan University of Science and Technology,1999(1). |
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| Authors: | FANG Zhigang WANG Juan |
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| Institution: | FANG Zhigang1,WANG Juan2 |
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| Abstract: | The series of NiB,Ni2B,Ni3B cluster models with doublet state and quartet state were calculated with DFT method.It was found that positive or negetive charge for Ni,B atoms depends on composition,structure and multitude of clusters.There is strong interaction between Ni and B atom,which has a great contribution to stability for NiB,Ni2B,Ni3B clusters. |
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| Keywords: | cluster NiB Ni2B Ni3B density function theory bond order charge |
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