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中国物理学会期刊

TinLa(n=1—7)的密度泛函研究

CSTR: 32037.14.aps.58.6956

Density functional theory study on TinLa(n=1—7) clusters

CSTR: 32037.14.aps.58.6956
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  • 采用密度泛函理论(B3LYP)和LANL2DZ基组,对Tin和TinLa(n=1—7)的各种异构体进行优化,并计算了它们的振动频率和电子结构特征.通过分析掺杂La原子前后团簇的平均键长、对称性、束缚能、能级间隙和磁矩,讨论了La原子引起Tin(n=1—7)团簇各种性质的变化及其产生机理.

     

    The geometrical structures of Tin and TinLa(n=1—7) clusters are optimized by using density functional theory(B3LYP) and LANL2DZ basis sets, and the vibrational frequency and electronic properties are calculated. The effect of La atom on the pure Tin clusters is discussed by analyzing the changes of average bond length, binding energy, HOMO-LUMO gaps, and magnetic moments between TinLa and Tin clusters. Furthermore, the reason of the changes caused by La atom is also studied.

     

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