Electronic Structure of Fullerene Derivatives with Malonic Acid Fragments
- Авторы: Petrov A.1, Semenov K.1, Murin I.1
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Учреждения:
- St. Petersburg State University
- Выпуск: Том 88, № 3 (2018)
- Страницы: 610-612
- Раздел: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/222111
- DOI: https://doi.org/10.1134/S1070363218030374
- ID: 222111
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Аннотация
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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Об авторах
A. Petrov
St. Petersburg State University
Автор, ответственный за переписку.
Email: a.petrov@spbu.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
K. Semenov
St. Petersburg State University
Email: a.petrov@spbu.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
I. Murin
St. Petersburg State University
Email: a.petrov@spbu.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
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