| AunCu ( n =1-3)二元合金小团簇结构和稳定性的密度泛函研究 |
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| 作者姓名： | Ruan Wen |
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| 作者单位： | 井冈山大学数理学院 |
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| 基金项目： | 国家自然科学基金,省市自然科学基金 |
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| 摘 要： | 采用密度泛函理论(DFT) B3LYP 在SDD基组水平上对AunCu(n =1-3)二元合金小团簇各种可能的构型进行几何优化,预测了各团簇的稳定结构. 并对基态结构进行了研究,计算了平均结合能、最高占据轨道能级和最低空轨道能级以及两者间的能隙.结果表明掺杂Cu原子后使得AunCu(n =1-3)团簇的化学性质更稳定.
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| 关 键 词： | AunCu(n =1-3)团簇 密度泛函(B3LYP) 平均结合能 能隙 稳定性 |
Density Functional Theory Study on the Structure and Property of AunCu (n =1-3) Clusters |
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| Ruan Wen.Density Functional Theory Study on the Structure and Property of AunCu (n =1-3) Clusters[J].Journal of Atomic and Molecular Physics,2011,28(1). |
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| Institution: | College of math and physics,Jinggangshan University |
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| Abstract: | Possible geometric structures and relative stability of AunCu (n =1-3) clusters have been studied by using B3LYP /SDD method of density functional theory (DFT). For the low -lying structures of AunCu (n =1-3) clusters, binding energies per atom, the highest occupied molecular orbital energy levels, lowest unoccupied molecular orbital energy levels, and the energy gaps have been calculated. The results show that the AunCu (n=1-3) clusters get charge easily but lose charge difficult and doping clusters AunCu (n =1-3) are more stable than the pure clusters. |
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| Keywords: | AunCu (n =1-3) clusters Density functional theory (DFT) Binding energy per atom Energy gap Stability |
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