TITLE

Cation-Ï€ interaction of alkali metal ions with C fullerene: a DFT study

AUTHOR(S)
Moradi, Morteza; Peyghan, Ali; Bagheri, Zargham; Kamfiroozi, Mohammad
PUB. DATE
August 2012
SOURCE
Journal of Molecular Modeling;Aug2012, Vol. 18 Issue 8, p3535
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Using first principle calculations, we investigated cation-π interactions between alkali cations (Li, Na, and K) and pristine C or doped fullerenes of BC, and NC. The most suitable adsorption site is found to be atop the center of a six-membered ring of the exterior surface of C 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, 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.
ACCESSION #
78108815

 

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