Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.13087/1544
Title: Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes: A comparative DFT study
Authors: Parlak, Cemal
Alver, Özgür
Keywords: Ibuprofen
Fullerene
Carbon nanotube
DFT
Issue Date: 2019
Publisher: Elsevier Science Bv
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.
URI: https://doi.org/10.1016/j.molstruc.2019.02.023
https://hdl.handle.net/20.500.13087/1544
ISSN: 0022-2860
1872-8014
Appears in Collections:Fizik Bölümü Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu

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