Abstract

The influence of the interaction model on the adsorption of butanethiolate on gold surfaces and nanocrystals has been studied with molecular dynamics simulations. The results obtained for three different head group sizes are compared to experiments. The use of the largest head group induces new organizations of the ligands in the case of nanocrystals and Au(100) surfaces, while no such difference is observed for Au(111). As a consequence, this model does not reproduce the higher surface coverage experimentally observed for nanocrystals. Our results show that the evaluation of the quality of force fields cannot be restricted to the study of specific surfaces. Some properties such as the occupation frequencies of adsorption sites markedly depend on the nanocrystal size.

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