Adsorption of ibuprofen on silicon decorated fullerenes and single walled carbon nanotubes: A comparative DFT study
Articles > Article ยท 2019
Authors: Cemal PARLAK, Ozgur Alver
Journal of Molecular Structure, Journal Indexed in SCI Expanded, International, WoS, 2019, vol 1184, pp 110-113
DOI: 10.1016/j.molstruc.2019.02.023
Summary
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.