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Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube

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  1. 1 Department of Chemistry, University of Qom, Qom, Iran
Computational Chemistry·Volume 05, Issue 1·Pages 1–8·Published 6 December 2016·DOI10.4236/cc.2017.51001
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Abstract

We have investigated the stability, geometrical structure, electronic properties and vibrational spectra of different isomers of hydroxylate (5, 0) zigzag carbon nanotube (CNT) with 60 C atoms and 10 hydrogen (C60H10) by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using B3LYP/6-31G(d) level of theory. From symmetrical point of view, four isomers of HO-C60H10 are possible when -OH bonds to the surface. We observed that the molecular properties strongly depend on the position of bonded hydroxyl group on the surface of CNT.

KeywordsCarbon NanotubeDFT CalculationsHydroxyl GroupSite Selectivity
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