Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study

Abstract

We have investigated the interaction between open-ended zig-zag single-walled carbon nanotube (SWCNT) and a few benzene derivatives using the first-principles van der Waals density functional (vdW-DF) method, involving full geometry optimization. Such sp (2)-like materials are typically investigated using conventional DFT methods, which significantly underestimate non-local dispersion forces (vdW interactions), therefore affecting interactions between respected molecules. Here, we considered the vdW forces for the interacting molecules that originate from the interacting π electrons of the two systems. The -0.54 eV adsorption energy reveals that the interaction of benzene with the side wall of the SWCNT is typical of the strong physisorption and comparable with the experimental value for benzene adsorption onto the graphene sheet. It was found that aromatics are physisorbed on the sidewall of perfect SWCNTs, as well as at the edge site of the defective nanotube. Analysis of the electronic structures shows that no orbital hybridization between aromatics and nanotubes occurs in the adsorption process. The results are relevant in order to identify the potential applications of noncovalent functionalized systems.

Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube

“…Carbon nanotubes (CNTs) were discovered in 1991 by Iijima followed by single‐walled CNTs (SWCNTs) by Iijima et al and Bethune et al in 1993. CNTs have a large surface area and offer strong interactions between the CNT and small molecules; thus, the use of CNTs for adsorption‐based environmental remediation has been studied theoretically and experimentally . CNTs are an important carbon‐based adsorptive material with exceptional adsorption capabilities and high adsorption efficiency for various organic pollutants .…”