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.
Highlights
Carbon nanotubes as well as other tubular nano materials have attracted considerable attention in recent years, among several low-dimensional physical systems [1] [2]
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
The hydroxyl functionalization involving the covalent attachment of hydroxyl groups to atoms of single wall carbon nanotubes (SWCNT). The stability of this covalent bonding depends on the position of C atom on the surface of SWCNT [20]
Summary
Carbon nanotubes as well as other tubular nano materials have attracted considerable attention in recent years, among several low-dimensional physical systems [1] [2]. In many applications, especially involving catalysis, adsorbents and sensors, for improved device performance and its commercial success we have to control structural integrity through chemical modification including the surface oxidation and surface functionalization [11] [12] [13]. This can be done by interaction of oxygen-containing groups such as hydroxyl (-OH), carbonyl (-C=O) and carboxyl (-COOH) with the surface or the open ends of CNT [14]. We used density functional calculations (DFT) to study the structures of hydroxylated CNT when one hydroxyl groups bonds to C atoms in different symmetrical positions
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