Тип публикации: статья из журнала

Год издания: 2018

Идентификатор DOI: 10.1016/j.apsusc.2018.06.282

Ключевые слова: Basis set superposition error, Carbon nanotubes, Density functional theory, Dispersion correction, Phthalocyanines, π-π-stacking

Аннотация: Quantum-chemical calculations of the association of metal free, cobalt, copper and zinc phthalocyanines (MPc) with carbon zigzag and armchair nanotubes (CNTs) with diameters in the range of 7–14 Å were carried out by the DFT method with the use of BH van der Waals density functional and DZP atomic basis set. It was shown that interПоказать полностьюaction energy between the phthalocyanine molecules and the CNTs, as a whole, increases with an increase of the diameter of carbon nanotubes. However, in the case of CNT(n,0) the energy reaches its maximal value at n = 16 or 17 depending on the central metal atom and phthalocyanine orientation on the carbon nanotubes surface. Up to diameter of 10.5 Å of the CNTs, stronger binding of the considered MPc macrocyclic molecules is observed with carbon armchair nanotubes. However, in the case of higher diameters the phthalocyanines are associated more strongly with the zigzag CNTs. © 2018 Elsevier B.V.

Журнал: Applied Surface Science

Выпуск журнала: Vol. 457

Номера страниц: 235-240

ISSN журнала: 01694332

Издатель: Elsevier B.V.

• Krasnov P.O. (Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, Krasnoyarsk, Russian Federation, Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, Russian Federation)
• Basova T.V. (Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, Russian Federation, Novosibisrk State University, Novosibirsk, Russian Federation)
• Hassan A. (Material and Engineering Research Institute, Sheffield Hallam University, Sheffield, United Kingdom)

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