| (TiNi)_x(x=2~4)团簇结构和电子结构 |
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| 引用本文： | 顾勇冰,谭凯,林梦海.(TiNi)_x(x=2~4)团簇结构和电子结构[J].结构化学,2004,23(1):87-90. |
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| 作者姓名： | 顾勇冰 谭凯 林梦海 |
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| 作者单位： | 1. 浙江丽水师专化学系,浙江丽水,323000
2. 厦门大学化学化工学院,厦门,361005 |
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| 基金项目： | 教育部重点课题(02124)，福建省重大项目(F02010)资助。 |
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| 摘 要： | 从团簇角度对TiNi形状记忆合金进行了量子化学从头算研究。设计并优化了等原子比(TiNi)x(x=2~4)簇的多种可能几何结构,并对较稳定构型进行电子结构的分析。结果表明,等原子比的(TiNi)n团簇以TiNi成键为主要分子骨架,小团簇有较多能量接近的异构体,TiTi成键对能量降低有较大贡献。
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| 关 键 词： | TiNi团簇 从头算 定域键 记忆合金 |
Electronic Structure Studies of Transition Metal Clusters (TiNi)x |
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| GU Yong-Bing TAN Kai LIN Meng-Hai.Electronic Structure Studies of Transition Metal Clusters (TiNi)x[J].Chinese Journal of Structural Chemistry,2004,23(1):87-90. |
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| Authors: | GU Yong-Bing TAN Kai LIN Meng-Hai |
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| Abstract: | The ab initio calculation studies have been performed by using cluster model for the TiNi cluster. The geometric structures of various (TiNi)x clusters (x from 2 to 4) were considered and optimized, and the electronic structures of more stable structures were analyzed, indicating the bonding between Ni and Ti has a strong interaction which forms a main framework in geometric proportion cluster. It is also found that there exist many low-lying isomers, and the TiTi bonds play an important role in reducing the energy. |
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| Keywords: | TiNi cluster ab initio local bonding memory alloy |
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