Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes: A comparative DFT study


Parlak C. , Alver O.

JOURNAL OF MOLECULAR STRUCTURE, vol.1184, pp.110-113, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1184
  • Publication Date: 2019
  • Doi Number: 10.1016/j.molstruc.2019.02.023
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.110-113

Abstract

Ibuprofen (IBP) is known as a widely prescribed drug for its non-steroidal, anti-inflammatory, analgesic, and antipyretic effects. Carbon nanotubes and fullerenes are the novel elements of drug delivery and sensor applications. In this work using M062X and B3LYP functionals with 6-31G(d) basis set, adsorption energies, possible sensor applications or sensitivity of single walled carbon nanotube (SWCNT) and fullerene C-60 to IBP along with some electronic properties including conductivity, gap energies of frontier orbitals and natural bond orbital (NBO) analyses were reported in comparison. It was found that SiC59 is more strongly interacts with IBP and electronic sensitivity of it higher than that of Si@SWCNT system. (C) 2019 Elsevier B.V. All rights reserved.