雷亚克夫
单层
纳米颗粒
分子动力学
材料科学
化学物理
纳米晶
自组装
纳米技术
吸附
吸收(声学)
金属
氧烷
结晶学
化学
物理化学
谱线
计算化学
物理
原子间势
天文
冶金
复合材料
作者
Adam Lahouari,Jean‐Philip Piquemal,Johannes Richardi
标识
DOI:10.1021/acs.jpcc.3c07098
摘要
The self-assembled monolayers of alkanethiolates on Ag(111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems, such as nanoparticles of 10 nm. Stable (7×7)R19.1° assemblies are obtained as experimentally observed for these systems. Only nanoparticles smaller than 4 nm show spontaneous restructuring of the metallic core. The preferred adsorption site is found to be in an on-top position, which is in good agreement with recent X-ray absorption near-edge structure experiments. Moreover, similar distances between the sulfur headgroups are found on the facets and edges.
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