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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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书目详细资料
Main Authors:	Zayed, A.O.H., Daud, Mohammad Noh, Zain, Sharifuddin Md
格式:	Article
出版:	Elsevier 2017
主题:	Q Science (General) QD Chemistry
在线阅读:	http://eprints.um.edu.my/18829/ http://dx.doi.org/10.1016/j.jallcom.2016.11.153
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