Neiß C, Trushin E, Görling A (2014)
Publication Language: English
Publication Status: Published
Publication Type: Journal article, Original article
Publication year: 2014
Publisher: Wiley-Blackwell / Wiley-VCH Verlag
Book Volume: 15
Pages Range: 2497-2502
Journal Issue: 12
A question of both fundamental as well as practical importance is the nature of one-dimensional carbon, in particular whether a one-dimensional carbon allotrope is polyynic or cumulenic, that is, whether bond-length alternation occurs or not. By combining the concept of aromaticity and antiaromaticity with the rule of Peierls distortion, the occurrence and magnitude of bond-length alternation in carbon chains with periodic boundary conditions and corresponding carbon rings as a function of the chain or ring length can be explained. The electronic properties of one-dimensional carbon depend crucially on the bond-length alternation. Whereas it is generally accepted that carbon chains in the limit of infinite length have a polyynic structure at the minimum of the potential energy surface with bond-length alternation, we show here that zero-point vibrations lead to an effective equalization of all carboncarbon bond lengths and thus to a cumulenic structure.
APA:
Neiß, C., Trushin, E., & Görling, A. (2014). The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic. ChemPhysChem, 15(12), 2497-2502. https://dx.doi.org/10.1002/cphc.201402266
MLA:
Neiß, Christian, Egor Trushin, and Andreas Görling. "The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic." ChemPhysChem 15.12 (2014): 2497-2502.
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