Au（111）表面甲硫醇分子的经典势与硫醇密度的关系
Thiol density dependent classical potential for methyl-thiol on a Au(111) surface
摘要：
用密度泛函理论计算了甲硫醇分子在Au（111）表面的电子结构，得到了甲硫醇分子在Au（111）表面的一个新的经典势.甲硫醇和金表面之间的能量表面的对称网站和硫醇密度进行了研究。在所有构型上采用几何优化，同时确定最小能量和硫醇高度。最后，一个新的原子间势已产生作为硫醇密度的函数，并应用到粗粒度的模拟。
英文摘要：
A new classical potential for methyl-thiol on a Au(111) surface has been developed using density functional theory electronic structure calculations. Energy surfaces between methyl-thiol and a gold surface were investigated in terms of symmetry sites and thiol density. Geometrical optimization was employed over all the configurations while minimum energy and thiol height were determined. Finally, a new interatomic potential has been generated as a function of thiol density, and applications to coarse-grained simulations are presented.
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