| W_n与W_nN(n=1～5)团簇的结构与稳定性 |
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| 引用本文： | 许雪松,李磊,孙敏,尹淑慧.W_n与W_nN(n=1～5)团簇的结构与稳定性[J].辽宁师范大学学报(自然科学版),2010,33(1). |
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| 作者姓名： | 许雪松 李磊 孙敏 尹淑慧 |
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| 作者单位： | 大连海事大学,物理系,辽宁,大连,116026 |
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| 基金项目： | 辽宁省高校科研计划项目(2009A099);;辽宁省博士科研启动基金项目(20061047);;辽宁省教育厅高等学校科研项目(2005080) |
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| 摘 要： | 用杂化密度泛函B3LYP方法结合6-311++G**和LANL2DZ赝势基组计算了Wn和WnN(n=1～5)团簇的稳定结构.讨论了纯Wn团簇和N原子掺杂到纯Wn团簇中后团簇构型的变化特点以及随着团簇尺寸的增加团簇结构及物理性质的变化规律.
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| 关 键 词： | 团簇 结构 密度泛函方法 |
The structure and stability of Wn and WnN (n=1～5) clusters |
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| XU Xue-song,LI Lei,SUN Min,YIN Shu-hui.The structure and stability of Wn and WnN (n=1～5) clusters[J].Journal of Liaoning Normal University(Natural Science Edition),2010,33(1). |
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| Authors: | XU Xue-song LI Lei SUN Min YIN Shu-hui |
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| Affiliation: | Department of Physics/a>;Dalian Martime University/a>;Dalian 116026/a>;China |
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| Abstract: | Geometries and electronic structures of Wn and WnN(n=1~5)clusters are calculated using hybrid density function B3LYP with 6-311++G and LANL2DZ basis sets.The structure characters and the structure variation trends with the increasing size of clusters are discussed in details. |
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| Keywords: | clusters structures density functional method |
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