Abstract
The tight binding approach is applied to study the electronic energy spectrum and bonding in small Cu-containing graphite-like clusters (GLC). The 4s-2p z coupling between Cu and C atoms is taken into account as the principal mechanism of the Cu – C interaction in the GLC. Numerical calculations are performed in the nearest neighbor approximation with universal Hassison’s matrix elements of the Hamiltonian. Estimations are made for the electronic energy gap, Cu - C-plane binding energy, distribution of the effective charge among the constituent ions, and Cu-induced static dipole moments. The results are used to discuss the electronic and vibrational properties of Cu-doped diamond-like carbon.
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© 1997 Springer Science+Business Media Dordrecht
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Smorgonskaya, E.A., Ivanov-Omskii, V.I. (1997). On the Copper -Carbon Interaction in Cu-Doped Diamond-Like Carbon. In: Prelas, M.A., Benedictus, A., Lin, LT.S., Popovici, G., Gielisse, P. (eds) Diamond Based Composites. NATO ASI Series, vol 38. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-5592-2_16
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DOI: https://doi.org/10.1007/978-94-011-5592-2_16
Publisher Name: Springer, Dordrecht
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