Theoretical study of structure and vibrational properties of Mg n O n ( n = 3–10) clusters

The structure and harmonic vibrations of Mg n O n ( 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 (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(2 d ,2 p ) level. Comparisons with C 2 n clusters show that B n N n and Be n O n clusters, the structure and bonding type for the Mg n O n clusters are consistent with those of the C 2 n ( n = 3, 5, 7,…) clusters B n N n ( n = 3–10) and Be n O n ( n = 3–10) clusters. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007