Abstract
Results of theoretical studies of electronic and structural properties of carbon chains are reviewed. For an isolated, neutral C N system the calculations predict that a chain with alternating CC bond lengths has the lowest total energy for N smaller than about 30. For larger values of N other structures are found to have the lowest total energy. Infinite chains have a lower total energy for alternating bond lengths as compared to those with non-alternating bond lengths. When the chains are being charged (for instance through doping), structural distortions like solitons and polarons will occur, and these will lead to extra single-particle levels in the optical gap. The chains are soft against bending and if two chains are in close contact they interact. This leads to strong modifications of the structure of the individual chains. Therefore, long carbon chains can only be synthesized when assuring that the individual chains will not interact, for example through the introduction of spacers. Modifying the structures by incorporating metal atoms in the chains leads to hybridization effects between carbon π functions and metal d functions. It is predicted that such systems should be interesting within the context of non-linear optics.
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Springborg, M. (1999). Structural and Electronic Properties of Polyyne. In: Heimann, R.B., Evsyukov, S.E., Kavan, L. (eds) Carbyne and Carbynoid Structures. Physics and Chemistry of Materials with Low-Dimensional Structures, vol 21. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4742-2_16
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DOI: https://doi.org/10.1007/978-94-011-4742-2_16
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