%0 Journal Article %1 WOS:000234336000021 %A Guerini, S %A Souza, AG %A Mendes, J %A Alves, OL %A Fagan, SB %C ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA %D 2005 %I AMER PHYSICAL SOC %J PHYSICAL REVIEW B %K imported %N 23 %R 10.1103/PhysRevB.72.233401 %T Electronic properties of FeCl3-adsorbed single-wall carbon nanotubes %V 72 %X The structural and electronic properties of FeCl3 interacting with single-wall carbon nanotubes (SWNTs) were investigated by ab initio methods. By using first-principles spin-polarized calculations, we studied the structural and electronic behavior of FeCl3 adsorbed on both semiconducting and metallic SWNTs. It was found that the FeCl3 molecule behaves as an electron acceptor. The binding energy is very small, thus suggesting that the interaction is through a physisorption regime.

@article{WOS:000234336000021, abstract = {The structural and electronic properties of FeCl3 interacting with single-wall carbon nanotubes (SWNTs) were investigated by ab initio methods. By using first-principles spin-polarized calculations, we studied the structural and electronic behavior of FeCl3 adsorbed on both semiconducting and metallic SWNTs. It was found that the FeCl3 molecule behaves as an electron acceptor. The binding energy is very small, thus suggesting that the interaction is through a physisorption regime.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}, author = {Guerini, S and Souza, AG and Mendes, J and Alves, OL and Fagan, SB}, biburl = {https://www.bibsonomy.org/bibtex/269fd6dd635d19004f5240a9a3b8c0096/ppgfis_ufc_br}, doi = {10.1103/PhysRevB.72.233401}, interhash = {6aaa30b840512b6274472c1f8f0a5c23}, intrahash = {69fd6dd635d19004f5240a9a3b8c0096}, issn = {1098-0121}, journal = {PHYSICAL REVIEW B}, keywords = {imported}, number = 23, publisher = {AMER PHYSICAL SOC}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Electronic properties of FeCl3-adsorbed single-wall carbon nanotubes}, tppubtype = {article}, volume = 72, year = 2005 }