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Boron,carbon, and aluminum supertetrahedral graphane analogues
Authors:D V Steglenko  S A Zaitsev  I V Getmanskii  V V Koval  R M Minyaev  V I Minkin
Institution:1.Research Institute of Physical and Organic Chemistry,Southern Federal University,Rostov-on-Don,Russia
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).
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