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Краснов, Павел Олегович
Basova, T. V.
Hassan, A.
2019-07-01T07:27:33Z
2019-07-01T07:27:33Z
2018
Краснов, Павел Олегович. Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters [Текст] / Павел Олегович Краснов, T. V. Basova, A. Hassan // Applied Surface Science. — 2018. — Т. 457. — С. 235-240
01694332
https://www.sciencedirect.com/science/article/pii/S0169433218318506
https://elib.sfu-kras.ru/handle/2311/110979
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 interaction 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.
phthalocyanines
carbon nanotubes
π-π-stacking
density functional theory
dispersion correction
basis set superposition error
Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters
Journal Article
Journal Article Preprint
235-240
29.19.16
2019-07-01T07:27:33Z
10.1016/j.apsusc.2018.06.282
Институт нанотехнологий, спектроскопии и квантовой химии
Applied Surface Science
Q1
Q1


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