| WnSi^0,±（n=1～5）团簇结构和稳定性的密度泛函理论研究 |
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| 引用本文： | 张秀荣,刘小芳.WnSi^0,±（n=1～5）团簇结构和稳定性的密度泛函理论研究[J].江苏科技大学学报(社会科学版),2009,23(6):564-568. |
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| 作者姓名： | 张秀荣 刘小芳 |
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| 作者单位： | 张秀荣(江苏科技大学,高等教育研究所,江苏,镇江,212003);刘小芳(江苏科技大学,数理学院,江苏,镇江,212003) |
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| 基金项目： | 江苏省高校自然科学基金资助项目 |
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| 摘 要： | 用密度泛函理论（Density Functional Theory，DFT）中的B3LYP／lanl2dz方法，优化并得到了WnSi^0,±（n=1～5）团簇的各种稳定构型，并对基态构型的能量进行了系统的理论分析．结果表明：WnSi^0,±团簇基态结构与Wn＋1团簇的生长模式相似，除W3Si＋团簇与W5Si^-团簇外，阳离子与阴离子团簇的稳定结构基本上保持了对应中性团簇的稳定结构；WSi团簇相对于其他团簇更易得到电子变成负离子，W5Si团簇较易失去电子变成阳离子；W3Si团簇具有较弱的化学活性，W5Si-团簇具有较强的化学活性．
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| 关 键 词： | WnSi0 ±团簇 结构 稳定性 密度泛函理论 |
Density functional theoretical study of structures and stability of WnSi0,±(n=1～5)clusters |
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| Institution: | Zhang Xiurong, Liu Xiaofang ( 1. Research Institute of Higher Education, Jiangsu University of Science and Technology, Zhenjiang Jiangsu 212003, China) (2. School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang Jiangsu 212003, China) |
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| Abstract: | Using density functional theory（DFT） associated with B3LYP method at tanl2dz basissets, this paper got the ground state and some metastable state of WnSi^0,±（n=1～5）clusters through optimization. Furthermore, it made a systematic theoretical analysis on the energy of the ground state. The results show that the ground state structures of WnSi0,± clusters and Wn＋1 clusters have a similar growth pattern. Exception the W3Si^＋ cluster and W5 Sicluster, the steady structures of cationic clusters and anionic clusters basically maintain the opposite neutral clusters steady structure. Relative to other clusters, WSi cluster is easy to get electron and become into anionic cluster. However, W5 Si cluster is easy to lose electron and become into cationic cluster. W3Si cluster has a weak chemical activity whereas W5Si- cluster has a strong chemical activity. |
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| Keywords: | WnSi0 |
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