Van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes
Document Type
Article
Publication Date
1-1-2016
Publication Title
Chemical Physics Letters
Volume
652
First page number:
22
Last page number:
26
Abstract
Interactions between CH4, COOH, NH3, OH, SH and armchair (n,n) (n=4,7,14) and zigzag (n,0) (n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C6/r6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Chemisorption of COOH, NH3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks was predicted by means of Fukui functions. © 2016 Elsevier B.V. All rights reserved.
Keywords
Carbon nanopores; Density functional theory; Nanotubes
Language
English
Repository Citation
Weck, P. F.,
Kim, E.,
Wang, Y.
(2016).
Van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes.
Chemical Physics Letters, 652
22-26.
http://dx.doi.org/10.1016/j.cplett.2016.04.012
