Theoretical investigation on the interaction of subnano platinum clusters with graphene using DFT methods

摘要

The interaction between subnano platinum clusters which are composed of 4-27 atoms with pristine graphene (PG), monovacancy graphene (VG) and Stone-Wales defect graphene (5775) has been investigated using the methods of density functional theory (DFT). According to the similar structures of Pt-n clusters and eliminating the disruption of different adsorption styles, the subnano platinum clusters all interact with the substrates through one platinum atom. The calculation results show that the adsorption energy of Pt-n clusters interacted with three type substrates are all gradually decreased with the size increasing. The adsorption energies of Pt-n adsorbed on VG are increased significantly compared with those adsorbed on PG and 5775. The results have been further demonstrated by the partial density of states (PDOS), spin density distribution, Mulliken population analysis and electron density difference of interfacial Pt and C atoms. The analyses results indicate that the size of Pt-n clusters have effects on the interfacial interaction. (C) 2014 Elsevier B.V. All rights reserved.