Work

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

Year: 2007

Type: article

Abstract: A 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, an interatomic potential has been generated as a function of thiol density, and applications to coarse-grained simulations are presented.

Source: Physical Review B

DOI: 10.1103/physrevb.76.155120

Authors: Byoungseon Jeon, Joel D. Kress, Niels Grønbech-Jensen

Institutions: Los Alamos National Laboratory, University of California, Davis

Language: English

Topic: Surface Chemistry and Catalysis

Subfield: Biomedical Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, U.S. Department of Energy, National Nuclear Security Administration, Los Alamos National Laboratory

OpenAlex ID: W2014943683

FWCI: 0.686

Cites: 27

Cited by: 10

Related to: 10