DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes

Abstract

This paper presents quantum chemistry study on structural and mechanical properties of a series of single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) functionalized with carbenes. At the PBE/SVP level, the obtained data on pristine nanotubes are in good accordance with the results of previous experimental and theoretical studies. The calculations show that carbenes functionalization, in general, distorts both SWNCTs and BNNTs frameworks, but there exists the difference between 'axial' and 'circumferential' functionalization. It turns out that in both cases elastic properties diminish with increasing concentration of adsorbents, however, the functionalized SWCNTs and BNNTs remain strong enough to be suitable for reinforcement of composites.

DFT Studies of the Photocatalytic Properties of MoS2-Doped Boron Nitride Nanotubes for Hydrogen Production

“…Figure shows the calculated variations in total energy with volume for the two systems studied. For pure SWBNNT, the total energy decreased with volume from −268.05 to −268.35 eV and then varied directly with volume from 1400 a.u 3 , which is in accordance with the obtained experimental and theoretical data . A similar case was observed for the MoS 2 -doped SWBNNT, except that in this case, the volume is larger than the volume of pristine SWBNNT because the diameter increases as a result of MoS 2 doping.…”

“…For pure SWBNNT, the total energy decreased with volume from −268.05 to −268.35 eV and then varied directly with volume from 1400 a.u 3 , which is in accordance with the obtained experimental and theoretical data. 21 A similar case was observed for the MoS 2 -doped SWBNNT, except that in this case, the volume is larger than the volume of pristine SWBNNT because the diameter increases as a result of MoS 2 doping. It was also found that MoS 2 impurity doping does not affect the mechanical stability of the optimized SWBNNT.…”