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dc.contributor.authorMurat, Altynbek
dc.contributor.authorRungger, Ivan
dc.contributor.authorJin, Chengjun
dc.contributor.authorSanvito, Stefano
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T11:47:30Z
dc.date.available2015-08-03T11:47:30Z
dc.date.issued2014-02-13
dc.identifier.issn19327447
dc.identifier.doi10.1021/jp4100153
dc.identifier.urihttp://hdl.handle.net/10754/563394
dc.description.abstractThe microscopic origin of the p-type character of AuCl3 functionalized carbon nanotubes (CNTs) is investigated using first-principles self-interaction corrected density functional theory (DFT). Recent DFT calculations suggest that the p-type character of AuCl3 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 arrangements 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 AuCl4 molecules. The unraveling of the exact nature of the p-doping adsorbates is a key step for further development of AuCl3 functionalized CNTs in water sensor applications. © 2014 American Chemical Society.
dc.description.sponsorshipFinancial support and computational resources have been provided by King Abdullah University of Science and Technology (ACRAB project). Calculations have been performed on the Shaheen supercomputer and Noor Linux cluster.
dc.publisherAmerican Chemical Society (ACS)
dc.titleOrigin of the p-type character of AuCl3 functionalized carbon nanotubes
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalThe Journal of Physical Chemistry C
dc.contributor.institutionSchool of Physics, CRANN, Trinity College Dublin, Ireland
kaust.personMurat, Altynbek
kaust.personSchwingenschlögl, Udo
kaust.personJin, Chengjun


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