Abstract
The electronic structure and stability of Be5, Be5+, and Be5- clusters have been investigated at the B3LYP, B3PW91, and MP2 levels of theory, along with the 6-311G* basis set for neutral and cationic clusters and the 6-311+G* basis set for anion clusters. Six Be5, six Be5+, and six Be5- isomers are identified. Of these eighteen species, twelve have not been reported previously. The trigonal bipyramid structure is found to be the global minimum for the neutral Be5 cluster, in agreement with the previous results. The most stable Be5+ and Be5- clusters have trigonal bipyramid structures similar to the neutral global minimum. Natural bond orbital (NBO) analysis and molecular orbital (MOs) investigation suggest a delocalized π bond in the three trigonal bipyramid structures, and the negative nucleus-independent chemical shift (NICS) values indicate aromatic character for them. For the planar pentagon structures, the NBO and MOs analyses show that there has no delocalized π bond, and the NICS values show that both the cationic and the neutral clusters are antiaromatic, while the anionic cluster is nonaromatic.
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