| AlmWn（m＋n=2-6）团簇结构与稳定性的研究 |
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| 引用本文： | 唐国艳,徐丹,徐世峰.AlmWn（m＋n=2-6）团簇结构与稳定性的研究[J].长春大学学报,2008(8):23-25. |
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| 作者姓名： | 唐国艳 徐丹 徐世峰 |
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| 作者单位： | 沈阳理工大学理学院，吉林大学物理学院 |
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| 摘 要： | 采用密度泛函理论的B3LYP方法,优化了AlmWn（m＋n=2-6）团簇的稳定结构,计算了团簇的电离势,电子亲和能,最高占据轨道能级（HUMO）和最低空轨道能级（LUMO）及二者间的能隙。得出了团簇均为空间立体结构,Al4W2团簇较其他团簇的稳定的结论。
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| 关 键 词： | 团簇 能隙 稳定性 |
On structures and stability of Al_m W_n (m n=2~6) clusters |
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| TANG Guo-yan,XU Dan,XU Shi-feng.On structures and stability of Al_m W_n (m n=2~6) clusters[J].Journal of Changchun University,2008(8):23-25. |
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| Authors: | TANG Guo-yan XU Dan XU Shi-feng |
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| Institution: | TANG Guo-yan1,XU Dan2,XU Shi-feng2 |
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| Abstract: | The equilibrium geometries of AlmWn(m n=2~6) clusters are optimized by means of density functional theory(DFT).The ionization potentials(IPs),the electron affinities(EAs),the HUMO-LUMO gaps are investigated.The results show that AlmWn(m n=2~6) clusters are three-dimensional geometry,and Al4W2 cluster is more stable than the other clusters. |
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| Keywords: | cluster energy gap stability |
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