Article ID Journal Published Year Pages File Type
5488168 Chinese Journal of Physics 2017 10 Pages PDF
Abstract
The geometrical and electronic structures of CunC±, CunC2± (n = 1-5) clusters have been investigated using spin-polarized DFT calculations. There are much more differences in ground-state structures of CunC± (n = 2-5) and CunC2± (n = 1-4) clusters. The planar structure plays a dominated role in CunC2± (n = 1-5) clusters with two C atoms always bonding together, and leads to Cu clusters catalyzing carbon nanofibers effectively. The HOMO-LUMO energy gaps of CunC±, CunC2± (n = 1-5) clusters show obviously even-odd oscillation. According to the fragmentation energy of neutral and charged CunC, CunC2 (n = 1-5) clusters, we predict that the carbon nanofibers prepared in experiments are electropositive.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Atomic and Molecular Physics, and Optics
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