Geometric and electronic structures of (BeO) N (N = 2-12, 16, 20, and 24): Rings, double rings, and cages

Abstract

The structure of (BeO) N clusters (N = 2-12, 16, 20, and 24) are investigated using the method combining the genetic algorithm with density function theory. Benchmark calculation indicates that THSSh functional is reliable to predict the structures of (BeO) N cluster. The global minimum structures of (BeO) N clusters are rings up to N 5, double rings at N 6 and 7 and cages at N 8. Besides, almost all of the structures of (BeO) N cluster are aromatic according to the NICS criterion. Adaptive natural density partitioning analysis reveals that C 6, (BN) 3, and (BeO) 3 rings (C 24 and (BeO) 12 fullerenes) are similar in bonding patterns. The building-up principle of (BeO) N is different from that of covalent (BN) and ionic (LiF and MgO) clusters. © 2012 American Institute of Physics.