Abstract
Using diffusion Monte Carlo (DMC) simulation we investigate the electron correlation effects on stability and aromaticity of anionic beryllium Be32- cluster. The cyclic isomer is energetically more stable than its open linear counterpart by about 0.9, 0.7, and 0.2eV for Be3m- 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 Be32- cluster is aromatic.
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