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

- Comparison of complexation behavior of graphyne-gold atom and clusters (Au2 and Au3) with graphene.
- Gold atom and its clusters have a good tendency for interaction with graphyne.
- In graphyne/graphene-Au2 complexes electrostatic term has dominant contribution (58%) respect to the covalent contribution (35%).
- Graphyne shows complex behavior in comparison to those of graphene and could also be useful in modeling of the next generation electronic devices.