摘要
采用密度泛函理论(DFT)中的b3lyp方法,在lanl2dz基组水平上对PtIrn0,±(n=1～5)团簇的各种可能构型进行几何参数全优化,得到它们的基态构型,并对其稳定性进行计算研究.结果表明:PtIrn0,±(n=1～5)团簇存在多种异构体,在原子数较少时均为二维平面结构,随着原子数的增加其基态结构变为三维结构;团簇的热力学稳定性随着原子个数的增加越来越好,PtIr3+团簇稳定性最好,与纯Ir团簇相比,PtIrn(n=1～5)团簇更易得到电子,非金属性增强;Ir原子对团簇的稳定性起到了主导作用.
Possible geometrical configurations of PtIrn,±（ n = 1 - 5） clusters are optimized with density functional theory （b3lyp） at lanl2dz level. For ground state structures of PtIrn,± （ n = 1 - 5 ） clusters, stability is calculated and analyzed. It shows that there are many isomerides in PtIrn,± （ n = 1 ~ 5 ） clusters. Clusters with less atoms are two-dimensional graphic structures, while clusters with more atoms are three-dimensional graphic structures. With increase of atoms,thermodynamics stability of clusters is better. And stability of PtIr3 cluster is the best. Compared with pure iridium clusters, it is easier for PtIr （ n = 1 - 5 ） clusters to get an electron, Nonmetallicity of PtIr （ n = 1 - 5 ） clusters is stronger, iridium atoms play a dominant action in stability of PtIr,±（ n = 1 ~ 5） clusters.
出处
《计算物理》
EI
CSCD
北大核心
2012年第3期453-458,共6页
Chinese Journal of Computational Physics
基金
江苏省普通高校研究生科研创新计划(批准号:CX09S_002Z)资助项目
