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Quantum-chemical modelling of nanotubes of titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3

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Theoretical and Experimental Chemistry Aims and scope

Atomic models are proposed for nanotubes of the titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3, and their electronic structure and interatomic interactions are investigated by the density functional tight-binding method (DFTB) in comparison with the corresponding crystalline phases.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Urals Branch, Russian Academy of Sciences, Ul. Pervomaiskaya, 91, Ekaterinburg, 620990, Russian Federation

    A. N. Enyashin & A. L. Ivanovskii

Authors
  1. A. N. Enyashin
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  2. A. L. Ivanovskii
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Correspondence to A. L. Ivanovskii.

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Translated from Teoreticheskaya i Éksperimental’naya Khimiya, Vol. 45, No. 2, pp. 88-92, March-April, 2009.

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Enyashin, A.N., Ivanovskii, A.L. Quantum-chemical modelling of nanotubes of titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3 . Theor Exp Chem 45, 98–102 (2009). https://doi.org/10.1007/s11237-009-9077-6

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  • DOI: https://doi.org/10.1007/s11237-009-9077-6

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