纳米晶
雷亚克夫
分子动力学
化学物理
吸附
丁烷
材料科学
纳米技术
解吸
化学
物理化学
计算化学
原子间势
有机化学
催化作用
作者
Johannes Richardi,Marie Fadigas
标识
DOI:10.1021/acs.jctc.1c01211
摘要
A systematic study of gold nanocrystals is carried out using molecular dynamics simulations with reactive force fields. The nanocrystal size is varied between 2 and 10 nm with methane and butane thiolate as ligands. The reactive force fields allow investigation of the formation of staples. The simulations explain several experimental observations such as the number of staples per thiolate of about 40% and the occupation of the top adsorption sites on the facets. They also show that the frequency of staples is increased on the edges, which leads to a desorption of gold atoms from the nanocrystal edges. In contrast to previous nonreactive simulations, no difference between the distances of the ligands on the nanocrystal edges and facets is observed. Except for the 2 nm particles, the nanocrystal size and the alkane chain length of the ligands have only a small influence on the nanocrystal properties. The occupation of adsorption sites and staple frequencies are very slowly converging properties, taking more than ns.
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