| 原子簇Fe4BP稳定结构与性质的理论研究 |
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| 引用本文： | 方志刚 郭景雪 胡红智. 原子簇Fe4BP稳定结构与性质的理论研究[J]. 鞍山科技大学学报, 2006, 29(1): 5-7,11 |
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| 作者姓名： | 方志刚 郭景雪 胡红智 |
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| 作者单位： | 鞍山科技大学化学工程学院,辽宁鞍山114044 |
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| 摘 要： | 利用DFT在B3LYP／Lan12dz水平下对原子簇Fe4BP的所有可能构型进行全参数优化，经过频率验证，获得8种稳定构型，分析各构型的几何参数、成键及电子转移情况，发现Fe-B和Fe-P键是原子簇稳定性的主要贡献者；原子簇Fe4BP存在Fe-P的择优键合；原子簇电荷转移是从类金属到金属。
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| 关 键 词： | 原子簇 Fe4BP 稳定结构 |
| 文章编号： | 1672-4410（2006）01-0005-03 |
| 收稿时间： | 2005-09-12 |
| 修稿时间： | 2005-09-12 |
Theory study on stable structure and properties of cluster Fe4BP |
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| FANG Zhi-gang , GUO Jing-xue , HU Hong-zhi. Theory study on stable structure and properties of cluster Fe4BP[J]. Journal of Anshan University of Science and Technology, 2006, 29(1): 5-7,11 |
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| Authors: | FANG Zhi-gang GUO Jing-xue HU Hong-zhi |
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| Affiliation: | School of Chemical Engineering.Anshan University of Science and Technology,Anshan 114044 ,China |
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| Abstract: | By using the method of DFT, a series of clusters Fe4BP have been optimized in all parameters at B3LYP/Lanl2dz level. Through frequency verification,8 kinds of stable structure were obtained. According to the analysis of geometric parameter, formed bond and electron transfer situation from varions structres, it is found that bonds of Fe-B and Fe-P play an important role on stability of clusters; there is optimized bonds of Fe-P in clusters of Fe4BP;and the charge transfer of clusters is from metalloid to metal. |
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| Keywords: | cluster Fe4BP stable structure |
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