Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study

被引：82

作者：

Moradi, Morteza ^{[2
]}

Peyghan, Ali Ahmadi ^{[1
]}

Bagheri, Zargham ^{[1
]}

Kamfiroozi, Mohammad ^{[3
]}

机构：

[1] Islamic Azad Univ, Islamshahr Branch, Phys Grp, Dept Sci, Tehran, Iran

[2] Tarbiat Modares Univ, Dept Chem, Tehran, Iran

[3] Islamic Azad Univ, Dept Chem, Shiraz Branch, Shiraz, Iran

来源：

JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 08期

关键词：

Ab initio; Adsorption; Doping; M05; Nanostructure; DENSITY FUNCTIONALS; BENZENE; CARBON; MOLECULE; ISOMERS; NANOCLUSTER; PERFORMANCE; ADSORPTION; STABILITY; NANOTUBES;

D O I：

10.1007/s00894-012-1366-7

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Using first principle calculations, we investigated cation-pi interactions between alkali cations (Li+, Na+, and K+) and pristine C-24 or doped fullerenes of BC23, and NC23. The most suitable adsorption site is found to be atop the center of a six-membered ring of the exterior surface of C-24 molecule. Interaction energies of these cations decreased in the order: Li+ > Na+ > K+, with values of -31.82, -22.36, and -15.68 kcal mol(-1), respectively. It was shown that the interaction energies are increased and decreased by impurity doping of B and N atoms in adjacent wall of adsorption site, depending on electron donating or receptivity of the doping atoms.

引用

页码：3535 / 3540

页数：6

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