Stability and properties of planar carbon clusters

A series of annular structures of C n (3 ⩽ n ⩽ 31) are optimized at DFT/B3LYP/6-31G ∗ theoretical level. The calculated results show that odd structures and even structures have different bonding characters and properties. NBO analyses indict that C 6, C 10, C 14, C 18, C 22, C 26 and C 30 molecules...

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Bibliographic Details
Published in:Chemical physics letters 2006-04, Vol.421 (4), p.444-447
Main Authors: Xu, Shu-hong, Zhang, Ming-yu, Zhao, Yuan-yuan, Chen, Bao-guo, Zhang, Jian, Sun, Chia-Chung
Format: Article
Language:English
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Summary:A series of annular structures of C n (3 ⩽ n ⩽ 31) are optimized at DFT/B3LYP/6-31G ∗ theoretical level. The calculated results show that odd structures and even structures have different bonding characters and properties. NBO analyses indict that C 6, C 10, C 14, C 18, C 22, C 26 and C 30 molecules have two big delocalized π-bonding and C 8, C 12, C 16, C 20, C 24 and C 28 molecules have only one big delocalized π-bonding. C 4 has aromaticity for it has different conformation which makes it have special bonding character. In addition, linear C n structures are calculated to further investigate the nature of annular C n structures.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2006.01.038