Physics – Condensed Matter
Scientific paper
2003-10-15
Physics
Condensed Matter
5 pages, 4 figures, two tables revtex4, Submitted for publication to Phys. Rev. Lett
Scientific paper
10.1002/pssa.200405176
We present a technique to determine the sp$^3$/sp$^2$ ratio of carbon materials which is based on the electron energy-loss spectroscopy and which uses the theoretical spectrum of graphite obtained from ab initio electronic structure calculations. The method relies on the separation of the $\pi^*$ and $\sigma^*$ components of the carbon K-edge of graphite. This $\pi^*$ spectrum is adopted and assumed to be transferable to other carbon systems given an appropriate parametrisation of the broadening. The method is applied on a series of Monte-Carlo generated amorphous carbon structures and is shown to be stable over a wide range of the energy windows for which spectral integration is performed. The results are found to be in good agreement with the sp$^3$ fraction obtained from a microscopic scheme which uses the $\pi-$orbital axis vector (POAV1) analysis. The technique was also applied on a series of experimental spectra of amorphous carbon and was found to be in good agreement with the results obtained from a functional fitting approach.
Lamoen Dirk
Titantah J.
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