Автори | S.V. Boroznin , E.V. Boroznina , I.V. Zaporotskova , N.P. Polikarpova |
Афіліація | Volgograd State University, 32, Bogdanova Str., 400062 Volgograd, Russia |
Е-mail | sboroznin@mail.ru |
Випуск | Том 6, Рік 2014, Номер 3 |
Дати | Одержано 19.05.2014, опубліковано online - 15.07.2014 |
Цитування | S.V. Boroznin, E.V. Boroznina, I.V. Zaporotskova, N.P. Polikarpova, J. Nano- Electron. Phys. 6 No 3, 03006 (2014) |
DOI | |
PACS Number(s) | 61.46, 71.15 |
Ключові слова | Boron-carbon nanotubes (2) , Ionic-built covalent-cyclic cluster model (2) , Quantum chemical calculations (2) , Adsorption (9) , Metal superlattice. |
Анотація | In this paper we present the results of theoretical research into the properties of two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme. We studied the mechanism of Li, K and Na atoms sorption on the external surface of single-walled BC3 zig-zag nanotubes. We defined the optimal geometry of the sorption complexes and obtained the sorption energy values. |
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