Density functional study of the cysteine adsorption on Au nanoclusters
Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000 Mexico, DF, Mexico
Corresponding author: a firstname.lastname@example.org
Published online: 24 January 2009
The adsorption of the cysteine amino acid (H–SCβH2–CαH–NH2–COOH) on the Au55 cluster is investigated through density functional theory calculations. Two isomers, with icosahedral (Ih) and chiral (C1) geometries, of the Au55 cluster are used to calculate the adsorption energy of the cysteine on different facets of these isomers. Results, only involving the S(thiolate)-Au bonding show that the higher adsorption energies are obtained when the sulfur atom is bonded to an asymmetrical bridge site at the facet containing Au atoms with the lowest coordination of the C1 cluster isomer.
PACS: 36.40.-c – Atomic and molecular clusters / 36.40.Jn – Reactivity of clusters / 68.43.Bc – Ab initio calculations of adsorbate structure and reactions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009