A Theoretical Study of Vibrational Properties of Neutral and Cationic B12 Clusters
نویسندگان
چکیده
Calculations based on density functional theory predict the ground state of B12 and B12 to be a convex planar configuration with C1 symmetry. A small ionization-induced structural change in B12 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 B12 and B12 . The calculated vibrational frequencies lie in the range of 200–1328 cm 1 in which the highfrequency modes are associated with asymmetric stretching of the boron atoms located at the cluster surface. The infrared spectra of both neutral and cationic B12 show similar infrared active modes in the high-frequency region, but different modes in the lowfrequency region due to dissimilar atomic charges in the cationic B12. The combined effect of charge delocalization and reduced dimensionality is reflected in the calculated static dipole polarizability of these clusters. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem 102: 656–664, 2005
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