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
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.
Document Type: Research article
Publication date: 2008-11-01
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