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

• 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

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...