Electronic Structure of Fullerene Derivatives with Malonic Acid Fragments
- Autores: Petrov A.1, Semenov K.1, Murin I.1
-
Afiliações:
- St. Petersburg State University
- Edição: Volume 88, Nº 3 (2018)
- Páginas: 610-612
- Seção: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/222111
- DOI: https://doi.org/10.1134/S1070363218030374
- ID: 222111
Citar
Resumo
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.
Palavras-chave
Sobre autores
A. Petrov
St. Petersburg State University
Autor responsável pela correspondência
Email: a.petrov@spbu.ru
Rússia, Universitetskaya nab. 7–9, St. Petersburg, 199034
K. Semenov
St. Petersburg State University
Email: a.petrov@spbu.ru
Rússia, Universitetskaya nab. 7–9, St. Petersburg, 199034
I. Murin
St. Petersburg State University
Email: a.petrov@spbu.ru
Rússia, Universitetskaya nab. 7–9, St. Petersburg, 199034
![](/img/style/loading.gif)