Structure and vibrations of BenOn (n=3-10) clusters

The structure and harmonic vibrations of BenOn (n=3-10) clusters have been investigated using density functional theory. All structures are found to be cumulenic D-nh rings (equal bonds, alternating angles), with one intense out of plane mode and three infrared-active degenerate modes, of which the highest one is extremely intense and asymptotically increases to 1597 cm(-1) for n= 10. Comparisons with C-2n clusters and BnNn clusters, the structure and bonding type for the BenOn clusters are consistent with those of the C-2n (n=3, 5, 7, . . .) clusters and the BnNn clusters. (C) 2006 Elsevier B.V. All rights reserved.