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Report No.

Electronic structures at phosphorus sites doped in graphite; Spectral analysis of P K-edge NEXAFS with DVX$$alpha$$ calculations

Shimoyama, Iwao; Baba, Yuji

We studied electronic structures at phosphorus sites doped in graphite to clarify the dopant effect on catalytic activity of P-doped graphite using near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. A sample prepared by high-temperature doping at 700 $$^{circ}$$C showed graphite-like clear polarization dependence of P K-edge NEXAFS spectra indicating planar structure at phosphorus sites. We calculated electronic structures at phosphorus sites in carbon model clusters using the DV-X$$alpha$$ method and compare them with NEXAFS. The electronic structure at planar phosphorus site with three carbon coordination reproduced the NEXAFS spectra. On the other hand, samples prepared by room-temperature doping and post annealing at 800 $$^{circ}$$C showed deterioration of polarization dependence of NEXAFS. We clarified that an electronic structure of a curved carbon model cluster with a pentagon reproduced change of polarization dependence and spectral shape of NEXAFS. This means local structures at phosphorus sites can be controlled by substrate temperatures during ion dopings.



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