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Valence Electron Structure Analysis of Diamond Synthetic Mechanism with Fe–Ni–C System Catalyst

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The valence electron structures of graphite, Fe3C, γ-(Fe, Ni), diamond and their common planes were calculated and the relative electron density differences of diamond growth interfaces were analyzed on the basis of the empirical electron theory of solid and molecules. The calculations indicated that the relative electron density differences of graphite/diamond interfaces were all great, while those of Fe3C/diamond interfaces were little enough that the electron densities were continuous under first order approximation, which accorded with the boundary condition of the improved Thomas–Fermi–Dirac theory by Cheng. The electron densities of γ-(Fe, Ni)/Fe3C interfaces were also continuous. The results suggested that the carbon source for diamond crystal growth may come from the decomposition of Fe3C instead of the carbon atoms in graphite; γ-(Fe, Ni) may play a role of catalysis to promote the decomposition of Fe3C.
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Document Type: Research Article

Publication date: September 1, 2012

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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