Density functional theory investigation to surface modification of boron nitride nanotubes

Ali A Rajhi; Sagr Alamri

doi:10.1007/s00894-022-05039-5

Density functional theory investigation to surface modification of boron nitride nanotubes

J Mol Model. 2022 Jan 31;28(2):50. doi: 10.1007/s00894-022-05039-5.

Authors

Ali A Rajhi¹, Sagr Alamri²

Affiliations

¹ Department of Mechanical Engineering, College of Engineering, King Khalid University, PO Box 394, Abha, 61421, Saudi Arabia.
² Department of Mechanical Engineering, College of Engineering, King Khalid University, PO Box 394, Abha, 61421, Saudi Arabia. salamri@kku.edu.sa.

PMID: 35102455
DOI: 10.1007/s00894-022-05039-5

Abstract

We studied the boron nitride nanotube (BNNT) modification through pyrrole molecule properties by implementing B3LYP and M06-2X methods. The results of DFT show that the pyrrole molecule has a strong interaction with BNNT, showing that its adsorption onto the nanotube surface is corresponding to chemical functionalization. Also, after the chemical modification, density of states shows that there is a slight modification in the BNNT electronic properties. Furthermore, electrical conductivity of functionalized BNNT (f-BNNT) was increased compared to BNNT, which shows that an increase in the electron-donating nature of functional groups increases the functionalization energy. Maintaining the BNNT electronic properties along with the improved solubility gives us an idea that BNNT chemical modification through pyrrole can affect the way BNNTs are purified.

Keywords: Boron nitride nanotube; Chemical modification; Electrical conductivity and solubility; Functionalization.