星团(航天器)
稀有气体
过渡金属
原子间势
Atom(片上系统)
化学
金属
模拟退火
协调数
退火(玻璃)
材料科学
结晶学
化学物理
分子动力学
计算化学
热力学
物理
原子物理学
数学
计算机科学
冶金
离子
嵌入式系统
程序设计语言
有机化学
催化作用
生物化学
算法
作者
Mark S. Stave,Andrew E. DePristo
摘要
Stable geometrical structures of NiN and PdN clusters (N=4–23) are identified using a corrected effective medium (CEM) theory. Structural optimization is accomplished by simulated annealing using analytic derivatives to determine the interatomic forces. Unique structural features of these metal clusters are noted, especially in relation to the bulk and surface phases of these metals and to structures commonly associated with rare gas clusters. Elucidation of the general features of cluster growth leads to the principle that transition metal clusters generally maximize the minimum coordination of any atom. By contrast, rare gas clusters maximize the number of interatomic distances close to the optimal distance for the pairwise interaction between rare gas atoms. The latter can be interpreted as the packing of hard balls. Structural transformations between isomers of similar energy are also examined for selected sizes.
科研通智能强力驱动
Strongly Powered by AbleSci AI