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掺钌硅原子簇的结构及其稳定性研究

, PP. 56-64

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Abstract:

采用密度泛函方法B3LYP/6311SDD方法系统研究了掺钌硅原子簇RuSin(n=1-14)的几何结构、稳定性以及电子性质。研究结果表明,当n>3时,RuSin的基态结构由平面结构转为三维的立体结构。随着硅原子数由1增长到14,RuSin原子簇中Ru原子的位置逐渐从原子簇表面转移到原子簇内部。当n=12时,Ru原子完全陷入了原子簇结构中,形成一个以钌为中心的硅笼结构。自然键轨道分析表明RuSin(n=2-14)的基态结构中都存在三中心键,证明了这些结构的稳定性。此外,RuSin(n=1-14)原子簇各基态结构的平均结合能、二阶差分能、HOMO-LUMO能隙、电离势、电子亲和势等信息表明RuSi12的基态结构有着很高的稳定性。

References

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