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5 papers · 2 filters
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
Mikael Kuisma, Arto Sakko, Tuomas P. Rossi +4
We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm…
Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (33)-3C-SiC() reconstruction
Lydia Nemec, Florian Lazarevic, Patrick Rinke +2
We address the stability of the surface phases that occur on the C-side of 3C-SiC() at the onset of graphene formation. In this growth range, experimental…
Origin of non-linear piezoelectricity in III-V semiconductors: Internal strain and bond ionicity from hybrid-functional density functional theory
Miguel A. Caro, Stefan Schulz, Eoin P. O'Reilly
We derive first- and second-order piezoelectric coefficients for the zinc-blende III-V semiconductors, {Al,Ga,In}-{N,P,As,Sb}. The results are obtained within the Heyd-Scuseria-Ern…
Stick-Slip Control in Nanoscale Boundary Lubrication by Surface Wettability
Wei Chen, Adam S. Foster, Mikko J. Alava +1
We study the effect of atomic scale surface-lubricant interactions on nanoscale boundary-lubricated friction, by considering two example surfaces - hydrophilic mica and hydrophobic…
Local Aspects of Hydrogen-Induced Metallization of the ZnO(100) Surface
J. -C. Deinert, O. T. Hofmann, M. Meyer +2
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the…