Global minima for (MgO)n structures were optimized using a tree growth-hybrid genetic algorithm in conjunction with MNDO/MNDO/d semiempirical molecular orbital calculations followed by density functional theory geometry optimizations with the B3LYP functional. New lowest energy isomers were found for a number of (MgO)n clusters. The most stable isomers for (MgO)n (n > 3) are 3-dimensional. For n
Revised: September 29, 2014 |
Published: May 31, 2014
Citation
Chen M., A.R. Felmy, and D.A. Dixon. 2014.Structures and Stabilities of (MgO)n Nanoclusters.Journal of Physical Chemistry A 118, no. 17:3136-3146.PNNL-SA-104141.doi:10.1021/jp412820z