Thiol density dependent classical potential for methyl-thiol on a Au(111) surface

Details Thiol density dependent classical potential for methyl-thiol on a Au(111) surface Thiol density dependent classical potential for methyl-thiol on a Au(111) surface

2007-10-02

arxiv.org/abs/0710.0666v1

Physical Review B Vol.76, 155120 (2007)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.76.155120

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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