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., Tingaev M.I. Struktura gibridnykh sp₂+sp₃ faz iz uglerodnykh nanotrubok [Structure of sp₂+sp₃ hybrid phases resulting from carbon nanotubes], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2015, issue 7, pp. 111-116. DOI: 10.26456/pcascnn/2015.7.111. ⎘

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