| 二元合金小团簇Cu_2Al_3结构和稳定性的密度泛函研究 |
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| 引用本文： | 刘凤丽,姜仁多,周凌松,张颖,张凤云,杨卫卫.二元合金小团簇Cu_2Al_3结构和稳定性的密度泛函研究[J].哈尔滨师范大学自然科学学报,2010,26(3):56-59. |
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| 作者姓名： | 刘凤丽 姜仁多 周凌松 张颖 张凤云 杨卫卫 |
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| 作者单位： | 黑龙江大学 |
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| 基金项目： | 黑龙江省教育厅基金项目，黑龙江大学实验室开放基金项目资助 |
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| 摘 要： | 利用密度泛函理论(DFT)在B3LYP/LANL2DZ水平上对含贵金属铜二元混合小团簇Cu2A l3的几何构型和稳定性进行了研究,研究表明该体系团簇有九种稳定结构,其基态构型为具有C2v(2B1)对称性的立体结构.计算了稳定结构的结合能、最高占据分子轨道能级和最低空分子轨道能级以及两者间的能隙差,并给出了稳定结构的红外光谱.
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| 关 键 词： | 密度泛函（B3LYP） 小团簇Cu2Al3 稳定性 结合能 能隙 |
Study on Density Functional Theory of Geometric Structures and Stability for Cu2 Al3 Clusters |
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| Liu Fengli,Jiang Renduo,Zhou Lingsong,Zhang Ying,Zhang Fengyun,Yang Weiwei.Study on Density Functional Theory of Geometric Structures and Stability for Cu2 Al3 Clusters[J].Natural Science Journal of Harbin Normal University,2010,26(3):56-59. |
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| Authors: | Liu Fengli Jiang Renduo Zhou Lingsong Zhang Ying Zhang Fengyun Yang Weiwei |
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| Institution: | (Heilongjiang University) |
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| Abstract: | Geometric structures and stability of coinage metal aluminum clusters Cu2Al3 have been studied by using B3LYP/LANL2DZ method of density functional theory（DFT）.It is found that there are nine stable structures,and the ground state structure is three-dimensions structure with C2v（2B1） symmetry.The binding energies,the highest occupied molecular orbital energies,lowest unoccupied molecular orbital energies,the energy gaps,and the infrared spectrum of them have been calculated. |
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| Keywords: | Density functional theory（DFT） Coinage metal aluminum cluster Stability Binding energy Energy gap |
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