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Electronic shell structure and chemisorption on gold nanoparticles
Ask Hjorth Larsen, Jesper Kleis, Kristian Sommer Thygesen +2
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared…
Localized atomic basis set in the projector augmented wave method
Ask Hjorth Larsen, Marco Vanin, Jens Jørgen Mortensen +2
We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation i…
Spatially resolved quantum plasmon modes in metallic nano-films from first principles
Kirsten Andersen, Karsten W. Jacobsen, Kristian S. Thygesen
Electron energy loss spectroscopy (EELS) can be used to probe plasmon excitations in nanostructured materials with atomic-scale spatial resolution. For structures smaller than a fe…