纳米团簇
二十面体对称
参数化(大气建模)
Atom(片上系统)
过渡金属
紧密结合
壳体(结构)
化学物理
工作(物理)
对称(几何)
材料科学
分子物理学
原子物理学
纳米技术
凝聚态物理
物理
电子结构
化学
结晶学
计算机科学
量子力学
几何学
数学
嵌入式系统
复合材料
催化作用
辐射传输
生物化学
作者
Matthias Van den Bossche
标识
DOI:10.1021/acs.jpca.9b00927
摘要
Finding globally optimal structures of nanoclusters is critically important to understand their physicochemical properties but remains prohibitively expensive even with comparatively efficient density functionals. Semiempirical methods such as density functional tight-binding (DFTB), on the other hand, offer a better accuracy-efficiency trade-off but require suitable parametrization. In the present work, we present a largely automatic scheme where, starting from initial guesses based on bulk properties, the atomic confinement, and repulsive potentials are further refined so as to accurately represent the potential energy landscapes of 13- and 55-atom nanoclusters of the late transition metals (Ni, Cu, Pd, Ag, Pt, and Au). With the exception of Ni13, Ni55, Cu55, and Ag55, low-symmetry (often disordered) structures are found to be preferred over the symmetric icosahedral arrangement. Similar to what has been previously reported for Au55, the lowest-energy Pt55 structures also appear to contain small cavities below the outer shell.
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