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

被引：4

作者：

Zanella, I. ^{[1
]}

Lemos, V. ^{[1
]}

Mendes Filho, J. ^{[1
]}

Guerini, S. ^{[2
]}

机构：

[1] Univ Fed Ceara, Dept Fis, BR-60455760 Fortaleza, CE, Brazil

[2] Univ Fed Maranhao, Dept Fis, BR-65080040 Sao Luis, MA, Brazil

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2008年 / 5卷 / 11期

关键词：

Fullerene; Ab Initio; Ascorbic Acid; DFT;

D O I：

10.1166/jctn.2008.1116

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Total energy ab initio calculations were performed to predict the interaction of the C-61(COOH)(2) complex with ascorbic acid. The analysis included structural properties, charge distribution and binding energy calculations. The binding energy of the ascorbic acid to C-61(COOH)(2) was determined as similar to 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 C-61(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.

引用

页码：2176 / 2179

页数：4

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