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(n�=�3−7). The study found new global minimum structures for the Co5O5and Co6O6...
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| Main Authors: | , , |
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| 格式: | Article |
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Elsevier
2017
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| 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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