Density functional theory study of small Ag cluster adsorbed on graphyne.

Graphical abstract Highlights • Four kinds of Ag cluster all loss electrons to graphyne when adsorption. • Ag 1 , Ag 3 or Ag 4 adsorption on graphyne brings strong n-type doping. • The chemical interactions are mainly between the p x –p y π, p z π orbitals of graphyne and the 4d orbitals of Ag cluster. Abstract Based on the density functional theory study, we investigated the adsorption behavior of small Ag n nanoclusters (n = 1 to 4) on γ-graphyne including the adsorption configurations with the minimum total energy, the charge transfer and charge density. The electronic properties including the band structure and density of states (DOS) were also discussed. The results indicated that Ag 2 cluster had the minimum adsorption energy and charge transfer which might result in difficult adsorption process. Except for Ag 2 , all the introduction of Ag cluster exhibited n-type doping. For different Ag cluster, the interactions of atomic orbitals between Ag and C atom also varied. Our results can have certain guidance meaning for future study of the physical and chemical properties of modified graphyne or other monolayer materials. [ABSTRACT FROM AUTHOR]