| NiP2,Ni2P2,Ni 3P2,Ni4P2团簇的量子化学研究 |
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| 引用本文： | 方志刚,石建,代玉石. NiP2,Ni2P2,Ni 3P2,Ni4P2团簇的量子化学研究[J]. 鞍山科技大学学报, 2001, 24(5): 327-329 |
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| 作者姓名： | 方志刚 石建 代玉石 |
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| 作者单位： | 鞍山钢铁学院化学工程学院, |
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| 摘 要： | 根据化学键理论和非晶态结构的短程有序,设计了晶态团簇NNiP2,Ni2P2,Ni 3P2,Ni4P2的四种构型,并用DFT方法对他们的几何结构型进行高水平的量子化学计算.结果表明,模型体系中P原子供给Ni原子电子这与非晶态合金Ni81.5,5p18.5的实验结构一致,说明NiP2,Ni2P2,Ni 3P2,Ni4P2原子簇模型能反映非晶态Nig1.5 P18.5的结构特点.
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| 关 键 词： | 团簇 NiP2 Ni2P2 Ni 3P2 Ni4P2 量子化学 |
| 文章编号： | 1000-1654(2001)05-0327-03 |
| 修稿时间： | 2001-06-12 |
Quantum Chemistry Study on Cluster NiP2, Ni2P2,Ni3P2, Ni4P2 |
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| FANG Zhi_gang,SHI Jian,DAI Yu_shi. Quantum Chemistry Study on Cluster NiP2, Ni2P2,Ni3P2, Ni4P2[J]. Journal of Anshan University of Science and Technology, 2001, 24(5): 327-329 |
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| Authors: | FANG Zhi_gang SHI Jian DAI Yu_shi |
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| Abstract: | According to chemical bond theory and short_range_ordering in the amorphous alloy,4 models for non_crystalline cluster NiP 2,Ni 2P 2,Ni 3P 2,Ni 4P 2 have been designed and their geometric models calculated by DFT method.The results showed that phosphor is a electrondonor in the Ni_P amorphous alloy,while nickel is a electron_acceptor,which agrees well with the experimental results for amorphous alloy Ni 81 5 P 18 5 .It could be concluded that the models of NiP 2,Ni 2P 2,Ni 3P 2,Ni 4P 2 clusters is able to reflect the sturcture features of Ni 81 5 P 18 5 amorphous alloy. |
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| Keywords: | cluster NiP 2 Ni 2P 2 Ni 3P 2 Ni 4P 2 quqntum chemistry |
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