The adsorption of ethynyl on bimetallic AlCon0/- (n=1-5) clusters: Density functional calculations

摘要

The geometric and electronic structures of AlConC2H0/- (n = 1-5) clusters were investigated using density functional theory calculations. The most stable structures of AlConC2H0/- (n = 1-5) clusters were identified, in which ethynyl (C2H) interacts with AlCon0/- (n = 1-5) clusters via pi orbital of C2H with 3d orbitals of Co clusters. The C2H binds preferentially to Co atoms. Doping with single atom Al only leads into an additional adsorption site, and has nearly no effect on the binding mode of C2H to Co-n clusters. The adsorption energies, adiabatic and vertical detachment energies of AlConC2H- (n = 1-5) have been predicted. (C) 2016 Elsevier B.V. All rights reserved.