| M2Al2(M=Au,Ag,Cu)混合小团簇的密度泛函研究 |
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| 引用本文： | 刘凤丽.M2Al2(M=Au,Ag,Cu)混合小团簇的密度泛函研究[J].原子与分子物理学报,2006,23(6):1019-1024. |
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| 作者姓名： | 刘凤丽 |
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| 作者单位： | 哈尔滨工业大学凝聚态科学与技术研究中心,哈尔滨,150080;黑龙江大学物理科学与技术学院,哈尔滨,150080 |
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| 基金项目： | 黑龙江省教育厅基金(10551253)，黑龙江大学校青年基金 |
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| 摘 要： | 采用基于密度泛函理论的B3LYP方法,利用小核实赝势LANL2DZ,优化了含重金属二元混合团簇M2Al2(M=Au,Ag,Cu)的稳定结构,并得出具有C2v(1A1)对称性的蝴蝶结构比平面构型更加稳定,其中团簇Au2Al2最稳定.计算了稳定结构的结合能、电离势、电子亲和能、最高占据轨道能级和最低空轨道能级及二者间的能隙,得出参杂团簇M2Al2比非参杂团簇M4(M=Au,Ag,Cu)更稳定的结论.
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| 关 键 词： | M2Al2(M=Cu AgandAu)团簇 蝴蝶结构 结合能 能隙 |
| 文章编号： | 1000-0364（2006）06-1019-06 |
| 收稿时间： | 2006-07-20 |
| 修稿时间： | 2006-07-20 |
A DFT study of M2Al2(M=Au,Ag,Cu) clusters |
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| LIU Fengli.A DFT study of M2Al2(M=Au,Ag,Cu) clusters[J].Journal of Atomic and Molecular Physics,2006,23(6):1019-1024. |
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| Authors: | LIU Fengli |
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| Institution: | 1. Department of Physics, Center for Condensed Matter Science and Technology, 3025 # Harbin Institute of Technology, Harbin 150001 ,P. R. China; 2. College of Physical Science and Technology, Heilongjiang University, Harbin 150080,P. R. China |
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| Abstract: | Coinage metal aluminum clusters M_2Al_2(M=Cu,Ag and Au) are studied by using B3LYP/LANL2DZ method of density functional theory(DFT).It is found that the butterfly structure with C_(2v)(()~1A_1) symmetry is more stable than planar structure and the Au_2Al_2 is the most stable of the title species.The binding energies,ionization potential,electron affinity,the highest occupied molecular orbital energy level,lowest unoccupied molecular orbital energy level,and the energy gaps of them have been calculated.It is concluded that doping clusters M_2Al_2are more stable than the pure clusters M_4. |
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| Keywords: | M_2Al_2(M=Cu Ag and Au) cluster butterfly structure binding energy energy gap |
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