CAJ | 학술논문

采用半经验的Gupta多体势结合遗传算法,系统地研究了Rhn(n=3～57)团簇的几何结构特性.我们发现在铑团簇的生长中存在类fcc构型与类Ih构型之间的竞争,从n=39开始,铑团簇呈现出明显的Ih生长模式.Rhn(n=3～5r)团簇的幻数为13,19,23,38,55,结合铑团簇的平均最近邻原子间距和平均配位数,分析了铑团簇幻数序列存在的原因.我们发现团簇内部原子具有增强团簇对称性和加强团簇稳定性的显著作用.
채용반경험적Gupta다체세결합유전산법,계통지연구료Rhn(n=3～57)단족적궤하결구특성.아문발현재로단족적생장중존재류fcc구형여류Ih구형지간적경쟁,종n=39개시,로단족정현출명현적Ih생장모식.Rhn(n=3～5r)단족적환수위13,19,23,38,55,결합로단족적평균최근린원자간거화평균배위수,분석료로단족환수서렬존재적원인.아문발현단족내부원자구유증강단족대칭성화가강단족은정성적현저작용.
The lowest-energy geometric structures of rhodium clusters were obtained by using a semi-empirical Gupta potential combined with a global evolutive algorithm. Under this potential the most stable structures were generated up to Rh57. We found there exists structural competition between the icosahedron-like and the fcc-like. For the cases n >39, the icosahedral growth model presents obviously. 13, 19, 23, 38, 55 are the magic numbers of the rhodium clusters. By analyzing the average coordination number and the average nearest-neighbor distance of these clusters, we studied their magic structures. It is noticeable that the inner atoms could enhance both symmetry and stability of the clusters.