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P-doped random C20 fullerite – model structure for fullerene-like CPx

Authors

  • Zsolt Czigány

    Corresponding author
    1. Institute for Technical Physics and Materials Science, Research Center of Natural Sciences, Hungarian Academy of Sciences, Konkoly-Thege M. út 29-33., 1121 Budapest, Hungary
    • Phone: +36 1 392 2222 ext:1755, Fax: +36 1 392 2273, Web: http://mfa.kfki.hu/∼czigany
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Abstract

Carbon-based amorphous and fullerene-like (FL) thin films have a great potential due to their mechanical resiliency. TEM investigation and interpretation of results from FL structures embedded in bulk phases is not straightforward. Here, a model is presented for description of the structure of FL-CP0.1 thin films and to describe all the rings in the electron diffraction pattern in a self-consistent way. The model structure consists of random close-packed and P-doped C20 clusters resembling a kind of amorphous fullerite (crystals of fullerene cages). The 10% P doping was implemented by creating C18P2 cages by replacing two C atoms by P in the C20 cage. The simulated electron scattering is in agreement with the experimental electron diffraction pattern and reproduces all the observed diffuse diffraction rings of FL-CP0.1 at ∼1.6, ∼2.6, and ∼5.9 Å. Simulation of HRTEM images confirmed the amorphous appearance of this nanostructured material.

original image

A cluster of P-doped random close-packed C20 fullerite (right) and its calculated electron diffraction (left) for different average cluster size (expressed in number of atoms).

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