THEORETICAL STUDY OF ADSORPTION OF L-CYSTEINE ON SILVER NANOPARTICLES

Abstract

Theoretical study on the adsorption L-cysteine on silver nanoparticles has been investigated. Theoretical computations on the shifting of frontier molecular orbitals from HOMO to LUMO, Natural population analysis (NPA) and the orbital overlapping between silver cluster and L-Cysteine in NBO analysis have been associated with the redistribution of charges between silver and L-Cysteine. Reduction in the band gap of L-cysteine after adsorption on silver combined with a redistribution of electron density in the molecular electrostatic potential (MEP) confirms the redistribution of charges resultant to the process of adsorption. In addition, an enhancement in the calculated dipole moment and polarizability values are also obtained. Enhancement in the first order hyperpolarizability of L-cysteine -Ag complex suggests its potential applications in the design of NLO devices.