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

In this work, the effect of the type of core-metal (M = Au, Ag, Pd, and Pt) of a M@Au-12 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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigates the interaction between M@Au-12 nanoclusters and different forms of cysteine mediated by the formation of Au-S bond, considering the type of core-metal (M = Au, Ag, Pd, and Pt). The adsorption energy, adsorption mode, strength of the Au-S bond, and IR spectrum of cysteine are also considered. The results suggest that the type of core-metal atoms influences the interaction between cysteine and the core-shell nanoparticles.