Abstract
An optimization strategy combining global semi-empirical quantum chemistry search with all-electron density functional theory was adopted to determine the lowest energy structure of B19Al clusters. B19Al is a nearly perfect planar, which is remarkably different from that of tubular neutral B20 cluster. The Al atom occupies a peripheral position of the planar, which results from the difference in atomic size and cohesive energy between aluminum and boron atoms. Meanwhile, the planarity of B19Al cluster is attributed to s-p2 hybridization. Some properties, including chemical bonding, HOMO–LUMO gaps, molecular orbital distribution, electric dipole moments, and charge transfer and distribution, are discussed. The doped planar boron clusters can be created by doping with Al atom.
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