Theoretical studies on nanocrystalline diamond: nucleation by dicarbon and electronic structure of planar defects

Article Abstract:

Application of the density functional and ab initio molecular theories on the unhydrided and monohydrided surfaces of C9H12 and C9H14 clusters revealed that diamond growth of dicarbons is influenced by the level of hydrogenation. It was shown that the integration of C2 into the C=C bond of unhydrided surfaces leads to the formation of a carbene, which functions as a nucleation site for new diamond crystals. On the other hand, inclusion of the same element on the monohydride surface of C-H bonds yields a cyclobutene-like structure.

Analysis, Diamonds, Carbon compounds, Diamond crystals, Molecular orbitals

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Integrated X-ray L absorption spectra. Counting holes in Ni complexes

Article Abstract:

Research was conducted to examine a method for measuring electron density distributions in inorganic complexes to determine their chemical and physical properties. The first application of element-specific L absorption spectra and the white light sum rule to a series of nickel complexes, with wide oxidation state ranging from Ni(super I) to Ni(super IV) is presented. Results demonstrate that Nickel L edge X-ray absorption spectroscopy is an excellent quantitative probe of 3d-vacancies.

Measurement, Nitrogen (Chemical element), Absorption, Nitrogen, Ionospheric electron density

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X-ray magnetic circular dichroism sum rule analysis of the blue copper site in plastocyanin. A probe of orbital and spin angular momentum

Article Abstract:

Research was conducted to examine the electronic structure of the blue copper site in plastocyanin using Cu L edge X-ray magnetic circular dichroism (XMCD) spectroscopy. The use of the orbital angular momentum sum rule results in an experimental orbital moment of 0.07 +/- 0.02 h/Cu atom. Results indicate that the XMCD sum rule analysis is a useful probe of electronic structure for various problems in bioinorganic and inorganic chemistry.

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