Electronic Structure of Fullerene Derivatives with Malonic Acid Fragments
- Authors: Petrov A.V.1, Semenov K.N.1, Murin I.V.1
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Affiliations:
- St. Petersburg State University
- Issue: Vol 88, No 3 (2018)
- Pages: 610-612
- Section: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/222111
- DOI: https://doi.org/10.1134/S1070363218030374
- ID: 222111
Cite item
Abstract
The electronic structure of fullerene C60 derivatives containing malonic acid fragments used as dopants in nanocomposite polymer electrolytic membranes was calculated by the density functional method. Charge states of atoms, thus determined, are necessary for molecular-dynamic simulation of proton mobility in these membranes.
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About the authors
A. V. Petrov
St. Petersburg State University
Author for correspondence.
Email: a.petrov@spbu.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
K. N. Semenov
St. Petersburg State University
Email: a.petrov@spbu.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034
I. V. Murin
St. Petersburg State University
Email: a.petrov@spbu.ru
Russian Federation, Universitetskaya nab. 7–9, St. Petersburg, 199034