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- W2581184958 abstract "Alloyed nanoparticles of palladium (Pd) and gold (Au) are promising candidatesfor hydrogen sensing in e.g., cars powered by fuel cells. Specifically, the plasmonicresponse of Pd-Au nanoparticles changes upon absorption of hydrogen, enablingquantitative measurement of the hydrogen partial pressure. The optical propertiesof alloyed nanoparticles are not only dependent on the concentration of therespective element, but also on the atomic ordering. This thesis presents atomisticsimulations as well as first-principles calculations on Pd-Au nanoparticles, where theformer aim at elucidating the thermodynamics, and the latter were conducted toinvestigate the optical properties of representative particles. A novel algorithm fordetermination of optical nanoparticle shapes, based on Monte Carlo simulations, isalso presented. The atomistic simulations show that Au tends to segregate to thesurface of the nanoparticle, especially at corner and edge sites, while the subsurfacelayer exhibits a Pd excess. The first-principles calculations, specifically densityfunctional theory (DFT) and time-dependent density functional theory (TDDFT),show that the electronic oscillations occur almost exclusively on the surface of theparticles, while the interior atoms play an important role in screening of the opticalresponse. The calculations do not, however, reveal any distinct plasmonic peak inthe optical absorption spectra." @default.
- W2581184958 created "2017-02-03" @default.
- W2581184958 creator A5066241770 @default.
- W2581184958 date "2016-01-01" @default.
- W2581184958 modified "2023-09-26" @default.
- W2581184958 title "Thermodynamics and Optical Response of Palladium-Gold Nanoparticles" @default.
- W2581184958 hasPublicationYear "2016" @default.
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