dc.contributor.author | RUNGGER, IVAN | en |
dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2014-11-24T17:15:43Z | |
dc.date.available | 2014-11-24T17:15:43Z | |
dc.date.issued | 2014 | en |
dc.date.submitted | 2014 | en |
dc.identifier.citation | Murat, A, Rungger, I, Jin, CJ, Sanvito, S, Schwingenschlogl, U, Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes, JOURNAL OF PHYSICAL CHEMISTRY C, 118, 6, 2014, 3319-3323 | en |
dc.identifier.issn | 1932-7447 | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.abstract | The microscopic origin of the p-type character of AuCl
3
functionalized carbon nanotubes
(CNTs) is investigated using first-principles self-interaction corrected density functional the-
ory (DFT). Recent DFT calculations suggest that the p-type character of AuCl
3
functionalized
CNTs is due to the Cl atoms adsorbed on the CNTs. We test this hypothesis and show that
adsorbed Cl atoms only lead to a p-type character for very specific concentrations and ar-
rangements of the Cl atoms, which furthermore are not the lowest energy configurations. We
therefore investigate alternative mechanisms and conclude that the p-type character is due to
the adsorption of AuCl
4
molecules. The unraveling of the exact nature of the p-doping ad-
sorbates is a key step for further development of AuCl
3
functionalized CNTs in water sensor
applications. | en |
dc.format.extent | 3319-3323 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | JOURNAL OF PHYSICAL CHEMISTRY C | en |
dc.relation.ispartofseries | 118 | en |
dc.relation.ispartofseries | 6 | en |
dc.rights | Y | en |
dc.subject | p-type doping, CNT, sensor, chemical functionalization | en |
dc.subject | chemical functionalization | en |
dc.subject | sensor | en |
dc.subject | CNT | en |
dc.subject | p-type doping | en |
dc.title | Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 93840 | en |
dc.identifier.doi | http://dx.doi.org/10.1021/jp4100153 | en |
dc.rights.ecaccessrights | openAccess | |
dc.identifier.uri | http://hdl.handle.net/2262/72180 | |