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

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dc.creatorJeon, Byoungseon
dc.creatorKress, Joel D.
dc.creatorGrønbech-Jensen, Niels
dc.date2007-10-02
dc.date.accessioned2026-07-07T08:38:00Z
dc.date.available2026-07-07T08:38:00Z
dc.descriptionA 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.
dc.identifierhttps://arxiv.org/abs/0710.0666
dc.identifierhttp://arxiv.org/abs/0710.0666
dc.identifierPhysical Review B Vol.76, 155120 (2007)
dc.identifierdoi:10.1103/PhysRevB.76.155120
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/140572
dc.subjectMaterials Science
dc.subjectSoft Condensed Matter
dc.titleThiol density dependent classical potential for methyl-thiol on a Au(111) surface
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