摘要
利用MonteCarlo(MC)方法和Lennard-Jones加Axilord-Teller(LJ+AT)势能函数,研究了气相中钯团簇的形成过程和增长机理.发现具有二十面体结构的Pd13团簇可以在气相中自发形成,较大的团簇通过在Pd13二十面体结构的表面添加原子组成四面体的方式形成.通过分析团簇结构和能量之间的关系,发现除了Pd13和Pd55以外,Pd19和Pd39团簇也具有五次对称性,都是比较稳定的结构.
The Monte Carlo method and Lennard-Jones plus Axilord-Teller (LJ + AT) potential were employed to investigate the formation and growth mechanism of palladium clusters in gas phase. It was found by the simulation that the icosahedron Pd-13 cluster formed spontaneously from gas phase, and larger Pd clusters formed through adding atoms to the Pd-13 surface. Besides Pd-13 and Pd-55, Pd-19 and Pd-39 clusters also had five-fold symmetry, and all of them were stable energetically.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2003年第2期174-176,共3页
Acta Physico-Chimica Sinica
基金
中国科学院"百人计划"资助项目~
