Bimetallic PbnCun (n=2-14) clusters were investigated by density functional theory

In order to investigate the structural and electronic properties of bimetallic PbnCun (n = 2-14) clusters, density functional theory (DFT) were applied. The ground-state structures, average bond distances,binding energies, Mulliken population analysis, vertical ionization potentials, vertical electron affinities, HOMO-LOMO gaps and electronic density of states of PbnCun (n = 2-14) bimetallic clusters were calculated by DFT, The results show that Cu atoms gathering together and encapsulated by peripheral Pb atoms. In addition, the charges always transfer from Pb atoms to Cu atoms, the metallicity of PbnCun clusters increase with the increasing size n, the trend of VIPs is contrary to the trend of VEAs, 4, 8 and 11 are the magic numbers of PbnCu(n) clusters, s-p hybrizations play a crucial role in PbnCun clusters. (C) 2017 Elsevier B.V. All rights reserved.