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(a) The structure of -substituted graphane sheet . The calculated supercell with units is denoted by solid lines in (a). The band structures of the (b) pristine graphane sheet, (c) B-substituted, (d) N-substituted, (e) P-substituted, and (f) Al-substituted ones. The Fermi level is indicated as the line at .
The spin-polarized band structures of (a) B-substituted and (b) Al-substituted graphane sheets.
The DOSs of (a) B-substituted and (b) Al-substituted graphane sheets. (c) The spin density distribution of the Al-substituted sheet. (d) The DOSs of N-substituted one. represents the C atoms next to the substitutional atoms.
(a) Calculated magnetic moments and (b) magnetization energies with respect to . The varying trends of VBM at the point vs for (c) Al-substituted and (d) B-substituted graphane sheets. The top axes are the doping concentrations corresponding to . The band structures of the 1/72 doping concentration are shown in (c) and (d), respectively.
The buckling heights , the bond lengths with H atoms , the bond lengths with nearby C atoms , the formation energies , and the hydrogenation energies of -substituted graphane sheets. Here corresponds to the pristine graphane sheet.
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