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Stability, Chemical Bonding and Vibrational Properties of Amorphous Carbon at Different Mass Density

  • Th. Köhler (a1), Th. Frauenheim (a1) and G. Jungnickel (a1)

Abstract

We describe correlations between the atomic-scale structure and the global electronic and vibrational properties in amorphous carbon versus mass density. The model structures have been generated by applying different annealing regimes using a density-functional based molecular-dynamics (DF-MD) method. The stability of the amorphous modifications and the calculated vibrational density of states (VDOS) are strongly affected by the density and the annealing sequences, altering the chemical composition, the sp/sp2/sp3-clustering, the structure and related physical properties. A mass density of 3.0 g/cm3 is confirmed as a magic density favoring the formation of most stable a-C modifications having lowest defect densities and maximum band gap. In analyzing the vibrational spectra and the localization of modes in comparison with crystalline diamond and graphite, we identify the spectral signatures for chemically different bonded species and defects, that may be used for comparison with related Neutron-, Raman- and IR- work.

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Stability, Chemical Bonding and Vibrational Properties of Amorphous Carbon at Different Mass Density

  • Th. Köhler (a1), Th. Frauenheim (a1) and G. Jungnickel (a1)

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