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

The structure and harmonic vibrations of Li n F 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-active degenerate modes, of which the highest one is extremely intense and asymptotically increases to 1597 cm −1 for n = 10 at the B3LYP/6–311++G(2d,2p) level. Comparisons with C 2 n clusters, B n N n and Be n O n clusters, the structure and bonding type for the Li n F 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. [ABSTRACT FROM AUTHOR]