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

Publication date: Available online 3 March 2017 Source:Computational and Theoretical Chemistry Author(s): Gaofeng Li, Jiaju Wang, Xiumin Chen, Zhiqiang Zhou, Hongwei Yang, Bin Yang, Baoqiang Xu, Dachun Liu 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, Mülliken 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 VIP is contrary to the trend of VEA, 4, 8 and 11 are the magic number of PbnCun clusters, s-p hybrizations play a crucial role in PbnCun clusters. Graphical abstract

Source: Computational and Theoretical Chemistry - March 3, 2017 Category: Chemistry Source Type: research