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• W1999865536 abstract "The 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." @default.
• W1999865536 created "2016-06-24" @default.
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• W1999865536 date "2014-01-29" @default.
• W1999865536 modified "2023-10-14" @default.
• W1999865536 title "Origin of the p-Type Character of AuCl₃ Functionalized Carbon Nanotubes" @default.
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• W1999865536 doi "https://doi.org/10.1021/jp4100153" @default.
• W1999865536 hasPublicationYear "2014" @default.
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