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中国物理学会期刊

AunXm(n+m=4,X=Cu,Al,Y)混合小团簇的结构和稳定性研究

CSTR: 32037.14.aps.54.3565

Structures and stabilities of AunXm(n+m=4,X=Cu, Al, Y) clusters

CSTR: 32037.14.aps.54.3565
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  • 采用基于密度泛函理论的B3LYP方法,优化了AunXm(n+m=4,X=Cu,A l,Y)二元混合团簇的稳定结构.计算了稳定结构的平均结合能、电离势、电子亲和势、最高占据轨道能级和最低空轨道能级及二者间的能隙.结合Mulliken集居数分析研究了二元混合团簇稳定存在的规律,得出掺杂可以增强团簇稳定性的结论.

     

    The equilibrium geometries and electronic structure properties of mixed Aun Xm(n+m=4, X=Cu, Al, Y) have been obtained by using the B3LYP hybrid wh ich is based on non-local density functional theory method. The binding energies, ionization potential, electron affinity, the highest occupied molecular orbital ener gy level, lowest unoccupied molecular orbital energy level,and the energy gaps o f them have been calculated. By analyzing the properties of electrons using the Mulliken population method, it is concluded that impurity increases the stabilit ies of Au cluster. When Cu, Al and Y doped in Au4 cluster, the energy gaps reduce and the binding energies increase.

     

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