Correlation effects on aromaticity of Be32- cluster: A quantum Monte Carlo study

Using diffusion Monte Carlo (DMC) simulation we investigate the electron correlation effects on stability and aromaticity of anionic beryllium Be-3(2-) cluster. The cyclic isomer is energetically more stable than its open linear counterpart by about 0.9, 0.7, and 0.2 eV for Be-3(m-) with m = 1, 2, and 3, respectively. However, electron correlation has larger impact on linear isomers. Based on principles of minimum energy and electrophilicity, and maximum hardness, DMC indicates that Be-3(2) cluster is aromatic. (C) 2013 Elsevier B.V. All rights reserved.