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

Authors: Zanella, I.; Lemos, V.; Filho, J. Mendes; Guerini, S.

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 11, November 2008 , pp. 2176-2179(4)

Publisher: American Scientific Publishers

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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: FULLERENE; AB INITIO; ASCORBIC ACID; DFT

Document Type: Research article

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

Publication date: 2008-11-01

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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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