A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2–4) with CH3S and CH2 radicals

Abstract

We compare DFT binding energies (BEs) of Au and small gold clusters interacting with CH3S and CH2 ligands (Aun–L complexes, n=1–4). The spin state and the binding mechanism in Aun–L varies with the participation of singly occupied non-bonding orbitals or doubly occupied lone-pair orbitals of a ligand and on the number of atoms (even or odd) of Aun. The highest BE, 354kJ/mol, exhibits the Au3–CH2 complex with the covalent bond in which participate two singly occupied orbitals of the triplet state of CH2. With CH3S the highest BE (277kJ/mol) is calculated for Au3–SCH3 with the single Au–S bond.