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Kosobutsky A., Kemerovo State University, Krasnaya Str. 6, Kemerovo, 650043 Russian Federation, kosobutsky@kemsu.ru

Shandakov S., Kemerovo State University, Krasnaya Str. 6, Kemerovo, 650043 Russian Federation

Nasibulin A., Skolkovo Institute of Science and Technology, Nobel Str. 3, Moscow, 143005 Russian Federation

Год 2016 Номер журнала 2 DOI 10.21603/2500-1418-2016-1-2-114-125
Аннотация Nanomaterials based on carbon nanotubes (CNT) and graphenes attract a lot of attention of researchers as the materials capable to raise the development of various industries to the new level, and first of all, of the chemical and electronic sectors. In addition to known experimental methods, new nanosystems are widely studied using advanced tools of quantum-chemical approaches. Modern theoretical methods are of great interest due to their ability to interpret known experimental facts and predict properties of non-synthesized compounds yet. This paper reviews results of theoretical studies performed using the density functional theory (DFT) methods to obtain data on the structure and electronic properties of single-walled CNT and graphene, modified with various impurities, with covalent-ionic and non-covalent binding mechanisms. New computational methods are briefly described that are currently employed to treat the dispersion interaction and enhance possibilities of DFT tools in systems where the van der Waals forces play a significant role. Particular attention is paid to the characteristics of carbon nanomaterials containing technologically important hydroxyl, carboxyl and amino groups. It is shown that the specific peculiarity of band structures of discussed in the literature CNT functionalized by ОН, СООН, NHn and CONH2 groups is the partially occupied band in the neighborhood of the Fermi level, which directly affects the CNT conductivity. Modification of graphene layers is analyzed that interact with hydrogen, fluorine, bases of nucleic acids and the metal substrate surface. We also provide accuracy estimates for the calculations of interatomic bond lengths, interaction energy and band gap carried out in the literature using a variety of DFT approximations.
Ключевые слова carbon nanotubes, graphene, functionalization, density functional theory
Информация о статье Дата поступления 28 сентября 2016 года
Дата принятия в печать 15 ноября 2016 года
Дата онлайн-размещения 30 декабря 2016 года
Выходные данные статьи Kosobutsky A., Shandakov S., Nasibulin A. COMPUTER SIMULATION OF FUNCTIONALIZED CARBON NANOTUBES AND GRAPHENE. Science Evolution, 2016, vol. 1, no. 2, pp. 114-125. doi:10.21603/2500–1418–2016–1–2–114–125.
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Последний выпуск: Science Evolution, Vol. 2, no. 1, 2017