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Theoretical Study of Ascorbic Acid Interacting with C61(COOH)2 Complexes

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Abstract:

Total energy ab initio calculations were performed to predict the interaction of the C61(COOH)2complex with ascorbic acid. The analysis included structural properties, charge distribution and binding energy calculations. The binding energy of the ascorbic acid to C61(COOH)2 was determined as ∼0.16 eV. The presence of the ascorbic acid causes the charge distribution to be strongly localized around the carboxylic radical. The results points to the ascorbic acid to interact weakly with the C61(COOH)2 through a physisorption regime leading to minor modifications of the electronic properties but for a re-distribution of charges in the HOMO states.

Keywords: AB INITIO; ASCORBIC ACID; DFT; FULLERENE

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2008.1116

Publication date: November 1, 2008

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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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