Theoretical study of structure and vibrational properties of MgnOn (n = 3–10) clusters.

The structure and harmonic vibrations of MgnOn (n = 3–10) clusters have been investigated using density functional theory. All structures are found to be cumulenic Dnh rings (equal bonds, alternating angles), with one intense out-of-plane mode and three infrared (IR)-active degenerate modes, of which the highest one is extremely intense and increases asymptotically to 1000 cm-1 for n = 10 at the B3LYP/6-311++G(2d,2p) level. Comparisons with C2n clusters show that BnNn and BenOn clusters, the structure and bonding type for the MgnOn clusters are consistent with those of the C2n (n = 3, 5, 7,...) clusters BnNn(n = 3–10) and BenOn(n = 3–10) clusters. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [ABSTRACT FROM AUTHOR]