%0 Journal Article %1 WOS:000284504800090 %A Girao, Eduardo C %A Fagan, Solange B %A Zanella, Ivana %A Filho, Antonio G Souza %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2010 %I ELSEVIER SCIENCE BV %J JOURNAL OF HAZARDOUS MATERIALS %K Ab Nicotine; initio} nanotubes; {Carbon %N 1-3 %P 678-683 %R 10.1016/j.jhazmat.2010.08.091 %T Nicotine adsorption on single wall carbon nanotubes %V 184 %X This work reports a theoretical study of nicotine molecules interacting with single wall carbon nanotubes (SWCNTs) through ab initio calculations within the framework of density functional theory (DFT). Different adsorption sites for nicotine on the surface of pristine and defective (8,0) SWCNTs were analyzed and the total energy curves, as a function of molecular position relative to the SWCNT surface, were evaluated. The nicotine adsorption process is found to be energetically favorable and the molecule-nanotube interaction is intermediated by the tri-coordinated nitrogen atom from the nicotine. It is also predicted the possibility of a chemical bonding between nicotine and SWCNT through the di-coordinated nitrogen. (C) 2010 Elsevier B.V. All rights reserved.

@article{WOS:000284504800090, abstract = {This work reports a theoretical study of nicotine molecules interacting with single wall carbon nanotubes (SWCNTs) through ab initio calculations within the framework of density functional theory (DFT). Different adsorption sites for nicotine on the surface of pristine and defective (8,0) SWCNTs were analyzed and the total energy curves, as a function of molecular position relative to the SWCNT surface, were evaluated. The nicotine adsorption process is found to be energetically favorable and the molecule-nanotube interaction is intermediated by the tri-coordinated nitrogen atom from the nicotine. It is also predicted the possibility of a chemical bonding between nicotine and SWCNT through the di-coordinated nitrogen. (C) 2010 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Girao, Eduardo C and Fagan, Solange B and Zanella, Ivana and Filho, Antonio G Souza}, biburl = {https://www.bibsonomy.org/bibtex/25dd5ded4d50344715390740db8815cc6/ppgfis_ufc_br}, doi = {10.1016/j.jhazmat.2010.08.091}, interhash = {e3e36ee1b14385f5fc938fe2a71592eb}, intrahash = {5dd5ded4d50344715390740db8815cc6}, issn = {0304-3894}, journal = {JOURNAL OF HAZARDOUS MATERIALS}, keywords = {Ab Nicotine; initio} nanotubes; {Carbon}, number = {1-3}, pages = {678-683}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Nicotine adsorption on single wall carbon nanotubes}, tppubtype = {article}, volume = 184, year = 2010 }