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

• LinFn (n = 3–10) clusters are found to be cumulenic Dnh rings.
• The infrared spectrum is characterized by an extremely intense e′1 (n odd) or e1u (n even) frequency.

The structure and harmonic vibrations of LinFn (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-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 C2n clusters, BnNn and BenOn clusters, the structure and bonding type for the LinFn clusters are consistent with those of the C2n (n = 3,5,7,…) clusters, BnNn (n = 3–10) and BenOn (n = 3–10) clusters.

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