A theoretical study of vibrational properties of neutral and cationic B < inf> 12 clusters

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Calculations based on density functional theory predict the ground state of B 12 and B 12+ to be a convex planar configuration with C 1 symmetry. A small ionization-induced structural change in B 12 is also predicted. It is suggested that multicentered bonds together with delocalized charge density are dominant factors in stabilizing the planar configuration over 3D configuration for B 12 and B 12+. The calculated vibrational frequencies lie in the range of 200-1328 cm -1 in which the high-frequency modes are associated with asymmetric stretching of the boron atoms located at the cluster surface. The infrared spectra of both neutral and cationic B 12 show similar infrared active modes in the high-frequency region, but different modes in the low-frequency region due to dissimilar atomic charges in the cationic B 12. The combined effect of charge delocalization and reduced dimensionality is reflected in the calculated static dipole polarizability of these clusters. © 2005 Wiley Periodicals, Inc.

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International Journal of Quantum Chemistry