星团(航天器)
随机六聚体
分子动力学
二聚体
化学物理
化学
曲面(拓扑)
结晶学
计算化学
几何学
数学
有机化学
计算机科学
程序设计语言
作者
Harry Handoko Halim,Ryuzo Ueda,Yoshitada Morikawa
标识
DOI:10.1088/1361-648x/acf2d8
摘要
The behavior of adsorbate-induced surface transformation can be clearly understood given the mechanical aspects of such phenomenon are well described at the atomic level. In this study, we provide the atomic-level description on the formation of Cu clusters on the Cu(111) surface by performing set of molecular dynamics simulations driven by machine-learning force-field. The simulations at 450 K-550 K show clusters are formed within a hundred of ns when the Cu surface is exposed with CO. On the other hand, no cluster is formed within the same time interval on the clean Cu surface even at 550 K, which signifies the importance of CO exposure to the surface transformation. The effect of temperature to the formation of clusters is also investigated. The CO-decorated Cu clusters ranging from dimer to hexamer are detected within a hundred of ns at 450 K. Lowering the temperature to 350 K does not result in the formation of clusters within a hundred ns due to the scarce detachments of adatom, while raising the temperature to 550 K results in the formation of more clusters, ranging from dimer to heptamer, but with shorter lifetimes. The clusters can be formed directly through instantaneous detachment of a group of step-atoms, or indirectly by aggregation of wandering Cu monomers and smaller clusters on the surface terrace. The preference to the indirect mechanism is indicated by the higher frequency of its occurrence. Set of nudged elastic band calculations has been performed to confirm the promotion of CO adsorptions to the detachment of Cu step-atoms by lowering the detachment barrier.
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