The interaction of 2,6-dichlorobenzylidene-2,4-dichloroaniline (2,6-DBDA) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2,4-DBDA) with single-walled carbon nanotube: A DFT study

• The adsorption of 2,6-DBDA and 2,4-DBDA molecules over the carbon nanotube were studied.
• The electronic properties of these molecules over the carbon nanotube is slightly changed.
• Mulliken population charge analysis and dipole moment were studied.

The electronic structure and adsorption properties of the 2,6-dichlorobenzylidene-2,4-dichloroaniline (2,6-DBDA) and 2,4-dichlorobenzylidene-2,4-dichloroaniline (2,4-DBDA) over the surface of single-walled carbon nanotube (SWCNT) were theoretically investigated in the gas phase using the B3LYP/6-311G** method at the level of density functional theory (DFT) calculations. It was found that the adsorption behavior of the 2,6-DBDA and 2,4-DBDA molecules over the perfect (6, 0) carbon nanotube is electrostatic in nature. In comparison of two molecules, the 2,6-DBDA has stronger adsorption on the carbon nanotube than that of the 2,4-DBDA. Our calculations reveal a low sensitivity and weak adsorption between the two molecules and the carbon nanotube.