Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT

Zayed, A.O.H. and Daud, M.N. and Zain, S.M. (2017) Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT. Journal of Alloys and Compounds, 695. pp. 2513-2518. ISSN 0925-8388

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Official URL: http://dx.doi.org/10.1016/j.jallcom.2016.11.153

Abstract

Multi-convergence relaxation procedures within the genetic algorithm method refined by spin-polarized density functional theory were applied to search for the global and local minima of cobalt oxide nanoclusters ConOn(n�=�3−7). The study found new global minimum structures for the Co5O5and Co6O6clusters, which are more stable than the best previous models. Through comparison with previous theoretical and experimental data, the genetic algorithm accurately predicted the global minima of Co3O3, Co4O4and Co7O7, and the stability of the planar-like Co4O4from the second-order energy difference calculation. Most interestingly, a new growth mechanism of ConOnfrom the planar-like to the compact as the global minimum structure was predicted that occurs at the Co5O5cluster.

Item Type: Article
Uncontrolled Keywords: Structural optimization; Growth mechanism; Cobalt oxide; Nanoclusters; Genetic algorithm; DFT
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Divisions: Faculty of Science > Dept of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 07 Jun 2018 06:22
Last Modified: 07 Jun 2018 06:22
URI: http://eprints.um.edu.my/id/eprint/18829

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