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

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

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(nï¿½=ï¿½3−7). The study found new global minimum structures for the Co5O5and Co6O6...

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Main Authors:	Zayed, A.O.H., Daud, Mohammad Noh, Zain, Sharifuddin Md
Format:	Article
Published:	Elsevier 2017
Subjects:	Q Science (General) QD Chemistry
Online Access:	http://eprints.um.edu.my/18829/ http://dx.doi.org/10.1016/j.jallcom.2016.11.153
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spelling	my.um.eprints.188292019-10-25T09:24:21Z http://eprints.um.edu.my/18829/ Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT Zayed, A.O.H. Daud, Mohammad Noh Zain, Sharifuddin Md Q Science (General) QD Chemistry 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(nï¿½=ï¿½3−7). 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. Elsevier 2017 Article PeerReviewed Zayed, A.O.H. and Daud, Mohammad Noh and Zain, Sharifuddin Md (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 http://dx.doi.org/10.1016/j.jallcom.2016.11.153 doi:10.1016/j.jallcom.2016.11.153
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	Q Science (General) QD Chemistry
spellingShingle	Q Science (General) QD Chemistry Zayed, A.O.H. Daud, Mohammad Noh Zain, Sharifuddin Md Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT
description	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(nï¿½=ï¿½3−7). 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.
format	Article
author	Zayed, A.O.H. Daud, Mohammad Noh Zain, Sharifuddin Md
author_facet	Zayed, A.O.H. Daud, Mohammad Noh Zain, Sharifuddin Md
author_sort	Zayed, A.O.H.
title	Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT
title_short	Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT
title_full	Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT
title_fullStr	Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT
title_full_unstemmed	Global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized DFT
title_sort	global structural optimization and growth mechanism of cobalt oxide nanoclusters by genetic algorithm with spin-polarized dft
publisher	Elsevier
publishDate	2017
url	http://eprints.um.edu.my/18829/ http://dx.doi.org/10.1016/j.jallcom.2016.11.153
_version_	1648736154381451264
score	13.211869

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

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