Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5488168 | Chinese Journal of Physics | 2017 | 10 Pages |
Abstract
The geometrical and electronic structures of CunC±, CunC2± (n =â1-5) clusters have been investigated using spin-polarized DFT calculations. There are much more differences in ground-state structures of CunC± (n =â2-5) and CunC2± (n =â1-4) clusters. The planar structure plays a dominated role in CunC2± (n =â1-5) 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 =â1-5) clusters show obviously even-odd oscillation. According to the fragmentation energy of neutral and charged CunC, CunC2 (n =â1-5) clusters, we predict that the carbon nanofibers prepared in experiments are electropositive.
Related Topics
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Authors
Zhang Bei, Lei Xu, Chen Chu, Zhang Jun,