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

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) (SWCNTs was found out to display a repeating high (for even n) and low (for odd n) pattern due to pi bonding structures manifested in the corresponding electronic HOMO-LUMO gaps. (C) 2017 Elsevier B.V. All rights reserved.