4 papers
Chemical capacitor: its concept, functionalities and limits
Łukasz Wolański, Dawid Ciszewski, Piotr Szkudlarek +2
We use density functional theory calculations to study simple but diverse stoichiometries within the novel chemical capacitor (CC) setup. We look at main effects occurring in this…
Magnetic interactions as a pivotal determinant in stabilizing a novel AgIIAgIIIF5 polymorph with high spin AgIII
Daniel Jezierski, Wojciech Grochala
Based on theoretical calculations, we introduce a new AgIIAgIIIF5 monoclinic polymorph with a rare high spin AgIII. Our analysis of the experimental xray diffraction data available…
Theoretical limits of electron and hole doping in single layer graphene from DFT calculations
Dawid Ciszewski, Wojciech Grochala
Density functional theory calculations suggest a pronounced hole electron doping asymmetry in a single layer graphene. It turns out that a single graphene sheet can sustain doping…
How orbitals and oxidation states determine apparent topographies in scanning tunneling microscopy: the case of fluorine on silver surfaces
Adrián Gómez Pueyo, Jazmín Aragón Sánchez, Ilya Degtev +11
We use density functional theory calculations to characterize the early stages of fluorination of silver's (100) and (110) surfaces. In the Ag(100) surface, the hollow site is the…