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• W2080852449 abstract "The tight-binding method is used to calculate the electronic densities of states of various models of a-C. Both models generated using Tersoff's potential and quantum mechanically derived forces show ensuremath{pi} and ${mathrm{ensuremath{pi}}}^{mathrm{*}}$ states in the ensuremath{sigma} gap in agreement with experimental data. The former models, however, have an additional large peak at the Fermi level, which is shown to derive mainly from misoriented ${mathit{p}}_{mathrm{ensuremath{pi}}}$ orbitals and dangling bonds. The models do not support the presence of large aromatic ring structures. We find that embedding the local ensuremath{pi} electron systems of small clusters in the rigid ${mathit{sp}}^{3}$ network leads to reduced level splittings and is thus consistent with the observed small optical gaps ensuremath{le}2.5 eV." @default.
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• W2080852449 date "1994-04-15" @default.
• W2080852449 modified "2023-09-26" @default.
• W2080852449 title "Electronic structure of dense amorphous carbon" @default.
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• W2080852449 doi "https://doi.org/10.1103/physrevb.49.11448" @default.
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