Investigation of the Gas Atoms Interaction with BC Nanotube

Автор(ы) S. Boroznin, I. Shanaev, I. Zaporotskova, N. Polikarpova
Принадлежность

Volgograd State University, 32, Bogdanova St., 400062 Volgograd, Russia

Е-mail sboroznin@mail.ru
Выпуск Том 7, Год 2015, Номер 4
Даты Получено 30.09.2015, опубликовано online – 24.12.2015
Ссылка S. Boroznin, I. Shanaev, I. Zaporotskova, N. Polikarpova, J. Nano- Electron. Phys. 7 No 4, 04060 (2015)
DOI
PACS Number(s) 61.46, 71.15
Ключевые слова Boron-carbon nanotubes (2) , Ionic-built covalent-cyclic cluster model (2) , Quantum chemical calculations (2) , Adsorption (9) , Semiconducting superlattice.
Аннотация In this article we represent the theoretical research of the sorption properties for two types of boron-carbon nanotubes (BCNTs) using the scheme of an ionic-built covalent-cyclic cluster model and MNDO quantum chemical method. We investigated the process of Cl, O, F sorption on the surface of single-walled BC nanotubes arm-chair type. The optimal geometry of the sorption complexes and the sorption energy values have been obtained.

Список литературы