星团(航天器)
Atom(片上系统)
过渡金属
材料科学
化学计量学
硅
金属
化学物理
簇大小
电子结构
结晶学
纳米技术
计算化学
化学
物理化学
光电子学
冶金
计算机科学
嵌入式系统
催化作用
生物化学
程序设计语言
作者
G.K. Gueorguiev,Jorge M. Pacheco
摘要
We utilize first-principles computer simulations to study the dependence on size (n) and species (M) of structural and electronic properties of clusters with stoichiometry M Sin. We investigate a total of 168 clusters comprising from 1 to 14 silicon atoms together with one transition metal atom among 12 different elements. It is found that all elements exhibit a very similar size-dependence for the cohesive energy, in which clusters with n=7, 12 appear as local maxima, with shapes which are found to be essentially independent of the transition metal atom. It is also found that the electronic properties of structurally equivalent clusters depend sensitively on the transition metal atom involved, providing the means to tailor specific properties when designing cluster assembled materials.
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