Vestnik On-line
Orenburg State University november 28, 2021   RU/EN
Headings of Vestnik
Pedagogics
Psychology
Other

Search
Vak
Антиплагиат
Orcid
Viniti
ЭБС Лань
Rsl
Лицензия Creative Commons

2014, № 9 (170)



Bogdanova D.A., Bulyarsky S.V. THE MODIFICATION OF HOMO-LUMO GAP OF "ARMCHAIR" SINGLE-WALLED CARBON NANOTUBES UNDER THE HYDROGEN CHEMISORPTIONRegular hydrogen chemisorption on "armchair" single-walled carbon nanotubes was investigated by means of quantum chemical computer simulations. The dependence of nanotube's HOMO-LUMO gap on value of hydrogen coverage was for external and internal types of coverage.Key words: hydrogen chemisorption, hydrogen adsorption, "armchair" single-walled carbon nanotube, HOMO-LUMO gap, deformation of carbon nanotube, prismatic modifications.

Download
References:

1. Bulyarsky, S.V. Carbon nanotubes: technology, management of properties, application / S.V. Bulyarsky. — Ulyanovsk: Strezhen, 2011. — 479 p.

2. Sumanesekera, G.U. , Effects of gas adsorption and collisions on electrical transport in single-walled carbon nanotubes / G.U. Sumanesekera, C.K.W. Adu, S. Fang, P.C. Eklund. — Phys. Rev. Lett. — 85 (5), 1096 (2000).

3. Jean, Y. An Introduction to Molecular Orbitals / Y. Jean, F. Volatron. — New York: Oxford University Press, Inc., 1993. — 337 p.

4. Liu, C. Hydrogen storage in single-walled carbon nanotubes at room temperature / C. Liu [et al.]. — Science 286 (5442), 1127 (1999).

5. Efficient production of C60 (buckminsterfullerene), C60H36, and the solvated buckide ion / R.E. Haufler [et al.] // The Journal of Physical Chemistry 94 (24), 8634 (1990).

6. Bogdanova, D.A., Simulation of chemical adsorption of hydrogen by carbon nanotubes / D.A. Bogdanova, S.V. Bulyarskii. — Physics of the Solid State 55 (3), № 3, 567 (2013).

7. Buchs G. Creation of paired electron states in the gap of semiconducting carbon nanotubes by correlated hydrogen adsorption / G. Buchs [et al.]. — New J. Phys. — 9 (8), 275 (2007).

8. Barnard, A.S. Density functional theory of H-induced defects as nucleation sites in hybrid carbon nanomaterials. / A.S. Barnard, M.L. Terranova, M. Rossi. — Chem. Mater. — 17 (3), 527 (2005).

9. Scudder, H. Hydrogen-induced unzipping of single-walled carbon nanotubes / H. Scudder, G. Lu, N. Kioussis. — Phys. Rev. — B 68 (20), 205416 (2003).

10. Adsorption of atomic hydrogen on single-walled carbon nanotubes / K.A. Park [et al.]. — Phys. Chem. — B 109 (18), 8967 (2005).

11. Bauschlicher, C.W. Hydrogen and fluorine binding to the sidewalls of a (10,0) carbon nanotube / C.W. Bauschlicher. — Jr. Chem. Phys. — Lett. 322 (3–4), 237 (2000).

12. Adsorption of oxygen molecules on individual carbon single-walled nanotubes / A. Tchernatinsky [et al.]. — J. Appl. Phys. — 99, 034306 (2006).


About this article

Authors: Bulyarskiy S.V., Bogdanova D.A.

Year: 2014


Editor-in-chief
Sergey Aleksandrovich
MIROSHNIKOV

Crossref
Cyberleninka
Doi
Europeanlibrary
Googleacademy
scienceindex
worldcat
© Электронное периодическое издание: ВЕСТНИК ОГУ on-line (VESTNIK OSU on-line), ISSN on-line 1814-6465
Зарегистрировано в Федеральной службе по надзору в сфере связи, информационных технологий и массовых коммуникаций
Свидетельство о регистрации СМИ: Эл № ФС77-37678 от 29 сентября 2009 г.
Учредитель: Оренбургский государственный университет (ОГУ)
Главный редактор: С.А. Мирошников
Адрес редакции: 460018, г. Оренбург, проспект Победы, д. 13, к. 2335
Тел./факс: (3532)37-27-78 E-mail: vestnik@mail.osu.ru
1999–2021 © CIT OSU