A first-principles study of functionalized clusters and carbon nanotubes or fullerenes with 5-Aminolevulinic acid as vehicles for drug delivery

被引：40
|
作者：
Kia, Majid [1 ]
Golzar, Maryam [1 ]
Mahjoub, Kosar [1 ]
Soltani, Alireza [2 ]
机构：
[1] Islamic Azad Univ, Rasht Branch, Dept Chem, Rasht, Iran
[2] Islamic Azad Univ, Gorgan Branch, Young Researchers & Elite Club, Gorgan, Iran
来源：
SUPERLATTICES AND MICROSTRUCTURES | 2013年 / 62卷
关键词：
Adsorption; Nanostructures; DFT; Electronic properties; PHOTODYNAMIC THERAPY; ELECTRONIC-STRUCTURE; ADSORPTION;
D O I：
10.1016/j.spmi.2013.07.010
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
At present work, we explore the adsorption properties of the 5-Aminolevulinic acid (5ALA) interacting with SWCNTs, C-60, and C-24 by density functional ab initio (DFT) calculations. It was found that the electronic structure of C-60 is more sensitive to the presence of 5ALA in comparison with C-24, (5, 5), and (9, 0) SWCNT. Our results demonstrate that the interactions between 5ALA and the nanostructures are chemisorption. The natural bond orbital (NBO) and density of states (DOSs) analyses represent that the nature of 5ALA adsorption on the applied nanostructures is permanently electrostatic rather than covalent. (C) 2013 Elsevier Ltd. All rights reserved.
引用
收藏
页码：251 / 259
页数：9
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