Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters

KRASNOV, Pavel O., BASOVA, Tamara V. and HASSAN, Aseel (2018). Interaction of metal phthalocyanines with carbon zigzag and armchair nanotubes with different diameters. Applied Surface Science, 457, 235-240.

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Abstract

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.

Item Type:	Article
Research Institute, Centre or Group - Does NOT include content added after October 2018:	Materials and Engineering Research Institute > Advanced Coatings and Composites Research Centre > Electronic Materials and Sensors Research Group
Identification Number:	https://doi.org/10.1016/j.apsusc.2018.06.282
Page Range:	235-240
Depositing User:	Jill Hazard
Date Deposited:	12 Jul 2018 13:15
Last Modified:	18 Mar 2021 05:07
URI:	https://shura.shu.ac.uk/id/eprint/21934

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