TITLE:
Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube
AUTHORS:
Afshin Abbasi, Hossein Mostaanzadeh, Reza Safari, Ebrahim Honarmand
KEYWORDS:
Carbon Nanotube, DFT Calculations, Hydroxyl Group, Site Selectivity
JOURNAL NAME:
Computational Chemistry,
Vol.5 No.1,
December
6,
2016
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.