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arXiv · 0710.0666

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

Byoungseon Jeon·Joel D. Kress·Niels Grønbech-Jensen
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Abstract

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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Byoungseon Jeon, Joel D. Kress, Niels Grønbech-Jensen. 2007-10-02. Thiol density dependent classical potential for methyl-thiol on a Au(111) surface. https://doi.org/10.1103/physrevb.76.155120

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