Solubility of amide functionalized single wall carbon nanotubes: A quantum mechanical study

College

Gokongwei College of Engineering

Department/Unit

Chemical Engineering

Document Type

Article

Source Title

Journal of Molecular Liquids

Volume

242

First Page

1208

Last Page

1214

Publication Date

9-1-2017

Abstract

The electronic structure and solubility of aminotriethylene glycol (ATG) functionalized single walled carbon nanotubes (fSWCNTs) were examined using density functional theory (DFT). According to DFT formalisms, the ATG-fSWCNTs increases its structural distortion and solubility both for the zigzag and armchair configurations as the concentration of ATG groups increases. The energy pattern is size dependent, as the size of the (n,0) and (n,n) tube is incrementally increased the binding energy (BE) and solvation free energy (SFE) decreases. The BE and SFE profile of the ATG-(n,0) fSWCNTs was found out to display a repeating high (for even n) and low (for odd n) pattern due to π bonding structures manifested in the corresponding electronic HOMO-LUMO gaps. © 2017 Elsevier B.V.

html

Digitial Object Identifier (DOI)

10.1016/j.molliq.2017.07.107

Disciplines

Chemical Engineering

Keywords

Amides—Solubility; Carbon nanotubes; Quantum theory

Upload File

wf_yes

This document is currently not available here.

Share

COinS