Thiol density dependent classical potential for methyl-thiol on a Au(111) surface
Materials Science
2007-10-24 v1 Soft Condensed Matter
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.
Keywords
Cite
@article{arxiv.0710.0666,
title = {Thiol density dependent classical potential for methyl-thiol on a Au(111) surface},
author = {Byoungseon Jeon and Joel D. Kress and Niels Grønbech-Jensen},
journal= {arXiv preprint arXiv:0710.0666},
year = {2007}
}