Ab initio search for global minimum structures of the novel B3H(y) (y = 4-7) neutral and anionic clusters.
We sampled potential energy surfaces of neutral and anionic B(3)H(y) clusters using the Gradient Embedded Genetic Algorithm (GEGA) program at the B3LYP/3-21G level of theory. The lowest energy isomers were recalculated at the B3LYP/6-311++G**, MP2/6-311++G**, and CCSD(T)/6-311++G** levels of theory. We found a diverse set of global minimum structures and low-lying isomers for the studied clusters. The Adaptive Natural Density Partitioning (AdNDP) method was then used for chemical bonding analysis for all global minimum structures and low-lying isomers. The chemical bonding patterns revealed by the AdNDP analysis can easily explain the geometric structure of even very exotic isomers and global minima.
Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322-0300, USA.
Jared K
JK
Olson
Alexander I
AI
Boldyrev