Interaction of M@Au12 nanocluster (M = Au, Ag, Pd, and Pt) with different forms of cysteine (uncharged, cationic, anionic, and zwitterion) via the Au-S bond

Abstract

In this work, the effect of the type of core-metal (M = Au, Ag, Pd, and Pt) of a M@Au12 nanocluster on its interaction with the different forms of cysteine (CYS) (uncharged, anionic, cationic, and zwitterion) via the formation of Au-S bond is investigated. Other issues considered in this investigation are the adsorption energy and adsorption mode, the strength of the Au-S bond, and the IR spectrum of the considered forms of CYS. Also, the effect of the type of M on the combination of the frontier molecular orbitals of the considered CYS forms with the molecular orbitals of metal nanoclusters is investigated. The interaction of the CYS, in its zwitterion form, with the considered nanoclusters, is studied in the microhydration, water considering the polarized continuum model (PCM), and PCM + microhydration environments, separately. The selected metal nanoclusters can be considered as small models of the core-shell nanoparticles to see how the type of core-metal atoms influences the interaction of different forms of CYS with the core-shell nanoparticles.