Structures and Stabilities of (MgO) n Nanoclusters

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 17; pp. 3136 - 3146
• Main Authors: Chen, Mingyang, Felmy, Andrew R, Dixon, David A
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.05.2014
• Subjects: Environmental Molecular Sciences Laboratory

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 f...