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Oligomers of C20H8 polyhedral molecule: a computer simulation

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Abstract

DFT-PBE/DZ calculations of oligomers of C20H8 polyhedral molecule (derivative of C20 fullerene) were carried out. From the results obtained it follows that quasi-one-dimensional, quasi-two-dimensional, and three-dimensional polymers with compositions [C20H8]n can exist. The geometric parameters of the repeating units of these polymers were estimated.

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Authors and Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991, Moscow, Russian Federation

    A. L. Chistyakov & I. V. Stankevich

Authors
  1. A. L. Chistyakov
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  2. I. V. Stankevich
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1813–1817, September, 2004.

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Chistyakov, A.L., Stankevich, I.V. Oligomers of C20H8 polyhedral molecule: a computer simulation. Russ Chem Bull 53, 1889–1893 (2004). https://doi.org/10.1007/s11172-005-0046-5

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  • DOI: https://doi.org/10.1007/s11172-005-0046-5

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