Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Structure of sp2+sp3 hybrid phases resulting from carbon nanotubes

E.A. Belenkov, M.I. Tingaev

DOI: 10.26456/pcascnn/2015.7.111

Original article

Abstract: A theoretical analysis of the possible structure of new carbon phases consisting of carbon atoms in the three- and four-coordinated states resulting by cross-linking bundles of zigzag nanotubes is performed. The calculation of the structures of sp2+sp3 hybrid phases was performed using density functional theory (DFT). As a result of the simulation revealed that there are 14 new hybrid carbon phases. Structural parameters, density of states and bandstructures for all phases were calculated.

Keywords: carbon, diamond, graphene, crystal structure, carbon nanotubes, hybrid carbon phases, computer simulation

  • E.A. Belenkov
  • M.I. Tingaev

Reference:

Belenkov, E.A. Structure of sp2+sp3 hybrid phases resulting from carbon nanotubes / E.A. Belenkov, M.I. Tingaev // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2015. — I. 7. — P. 111-116. DOI: 10.26456/pcascnn/2015.7.111. (In Russian).

Full article (in Russian): download PDF file

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