期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 309, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2020.113209
关键词
Carbon nanotube; Fluorouracil; Doping; Adsorption; NCI-RDG analysis; DFT
Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon nanotube (CNT). The structural, electronic, optical and reactivity properties of mentioned complexes are investigated in detail. Adsorption energies between the CNT and 5-FU are calculated in the range of -3.79 and -4.38 kcal/mol. Herein, the adsorption of the 5-FU on B-doped CNT is very weak, while stronger adsorption takes place in the case of Al- and Ga-doped CNTs. The results mean that the Al and Ga dopant increases the adsorption capacity of CNT with enhancing its interactions with oxygen atoms of the 5-FU. The charge transfer from adsorbed the 5-FU to Al- and Ga-doped CNTs was confirmed by the natural bond orbital, Mulliken charges, F130 and LBO analyses. It is found that the adsorption of 5-FU on Al-doped CNT is relatively stronger than that of Ga-doped CNT. The NCI-RDG analyses also verify these findings. The first absorption peaks suggest that the B-, A, Ga doped CNTs can absorb in the visible light region. Finally, Al-doped CNT has more desirable properties to use it as a drug delivery system. (C) 2020 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据