期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1167, 期 -, 页码 227-231出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2018.04.092
关键词
Hydroquinone; Fullerene; DFT; Solvent effect; Basis set effect
Hydroquinone (HQ) is widely used as a reducing agent with well-known antioxidant properties. The interaction with pristine and doped fullerenes seems to have a promising research field particularly for the drug delivery and sensor applications. In this research, sensitivity of silicon or boron doped and undoped fullerenes to the HQ molecule and adsorption energies of HQ interacted fullerene cages and dopant effect on the electronic properties were mainly examined with density functional theory (DFT).M06-2X and B3LYP functionals were used for the gas phase and water media. The effect on the basis sets for the investigated systems was also searched by using 6-31G(d) and ccpvdz basis sets. (C) 2018 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