van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes
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. Furthermore, 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.
- Authors:
-
[1]
; [2]
; [1]
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada Las Vegas, Las Vegas, NV (United States)
- Publication Date:
- Report Number(s):
- SAND-2016-1016J
Journal ID: ISSN 0009-2614; PII: S000926141630197X
- Grant/Contract Number:
- AC04-94AL85000
- Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 652; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Research Org:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org:
- USDOE National Nuclear Security Administration (NNSA)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; nanotubes; carbon nanopores; density functional theory
- OSTI Identifier:
- 1263551
- Alternate Identifier(s):
- OSTI ID: 1347234
- Free Publicly Accessible Full Text
- Accepted Manuscript (Publisher)
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1016/j.cplett.2016.04.012