Eur. Phys. J. D 52, 123-126 (2009)
https://doi.org/10.1140/epjd/e2008-00289-5

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 garzon@fisica.unam.mx

Received: 19 September 2008
Published online: 24 January 2009

Abstract

The adsorption of the cysteine amino acid (H–SC_βH₂–C_αH–NH₂–COOH) on the Au₅₅ cluster is investigated through density functional theory calculations. Two isomers, with icosahedral (I_h) 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.