1. Bimetallic Pb n Cu n (n = 2–14) clusters were investigated by density functional theory
- Author
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Dachun Liu, Jia-ju Wang, Yang Hongwei, Baoqiang Xu, Chen Xiumin, Zhiqiang Zhou, Gaofeng Li, and Bin Yang
- Subjects
Chemistry ,Metallicity ,Binding energy ,02 engineering and technology ,Electronic density of states ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Biochemistry ,0104 chemical sciences ,Crystallography ,Computational chemistry ,Ionization ,Cluster (physics) ,Density functional theory ,Physical and Theoretical Chemistry ,0210 nano-technology ,Bimetallic strip ,Mulliken population analysis - Abstract
In order to investigate the structural and electronic properties of bimetallic Pb n Cu n (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 Pb n Cu n (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 Pb n Cu n 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 Pb n Cu n clusters, s-p hybrizations play a crucial role in Pb n Cu n clusters.
- Published
- 2017
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