Boron, carbon, and aluminum supertetrahedral graphane analogues View Full Text


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Article Info

DATE

2017-06

AUTHORS

D. V. Steglenko, S. A. Zaitsev, I. V. Getmanskii, V. V. Koval, R. M. Minyaev, V. I. Minkin

ABSTRACT

The electronic and spatial structures of carbon, boron, and aluminum supertetrahedrane models of graphane have been studied by means of density functional theory methods in the supermolecular approximation (B3LYP/6-311G(df,2p)) and with imposing periodic boundary conditions (PBEPBE/6-311G (d,p), HSEH1PBE/6-311G (d,p)). Calculations predict that pure boron and aluminum structures are narrow-gap semiconductors. For supertetrahedral carbon graphane, calculations predict properties intermediate between the semiconductor and insulator properties. All bonds in the carbon system are two-center two-electron (2с–2е), while for the boron system, intratetrahedrane bonds are three-center two-electron (3с–2е), and intertetrahedrane bonds are common two-center two-electron bonds (2с–2е). More... »

PAGES

802-807

References to SciGraph publications

  • 2008-09-21. Current saturation in zero-bandgap, top-gated graphene field-effect transistors in NATURE NANOTECHNOLOGY
  • 2010-10-20. Supertetrahedrane—A new possible carbon allotrope in DOKLADY CHEMISTRY
  • 2014-12-03. Supertetrahedral B80H20, C80H20, and Al80H20 analogs of dodecahedrane and their substituted molecules in STRUCTURAL CHEMISTRY
  • 2005-11. Two-dimensional gas of massless Dirac fermions in graphene in NATURE
  • 2009-01-08. Physics of Silicene Stripes in JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • 2007-03. The rise of graphene in NATURE MATERIALS
  • Identifiers

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    http://scigraph.springernature.com/pub.10.1134/s0036023617060237

    DOI

    http://dx.doi.org/10.1134/s0036023617060237

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