Interactions of small gold clusters, Aun (n = 1–3), with graphyne: Theoretical investigation

Abstract

The interactions of gold atom and clusters (Au2 and Au3) with the active sites of graphyne (GY) have been investigated using density functional theory (PBE, PBE-D3, and B3LYP-D3). In order to compare performance of DFT functional (BP86, PBE, TPSSh, B3LYP, PBE-D3, TPSSh-D3, and B3LYP-D3), the interactions of Au2 with various functional groups such as sp, sp2 and aromatic sp2 carbon atoms, sp, sp2 and aromatic sp2-bonds have been investigated and also compared with the ab initio MP2 results. Additionally, the nature of interactions for graphyne–Au2 complexes are interpreted by means of the natural bond orbital (NBO), the quantum theory of atoms in molecules (QTAIM) and energy decomposition analysis (EDA) and compared with those of related graphene–Au2. This study suggests that graphyne shows complex behavior in comparison to those of graphene and could also be useful in modeling of the next generation electronic devices.