Author(s)

Afshin Abbasi^*, Hossein Mostaanzadeh, Reza Safari^*, Ebrahim Honarmand

Department of Chemistry, University of Qom, Qom, Iran.

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.

Carbon Nanotube, DFT Calculations, Hydroxyl Group, Site Selectivity

Abbasi, A. , Mostaanzadeh, H. , Safari, R. and Honarmand, E. (2017) Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube. Computational Chemistry, 5, 1-8. doi: 10.4236/cc.2017.51001.