Phys Chem Chem Phys
August 2024
Endohedral C fullerenes with up to four encapsulated Ca atoms were investigated by molecular dynamics simulations (AIMD). The relatively long runs allow us to describe the correlated movement of the Ca atoms inside the fullerene cage. For the systems with one or two Ca atoms a relatively unimpeded rotation was conjectured by earlier nuclear magnetic resonance experiments and supported by previous calculations used to sample the potential energy landscape.
View Article and Find Full Text PDFFlux-periodic oscillations of the superconducting gap in proximitized core-shell nanowires are explored. Periodicity of oscillations in the energy spectrum of a cylindrical nanowire is compared with nanowires having hexagonal and square cross-section geometry, along with the effects of Zeeman and Rashba spin-orbit interaction. A transition between/and/2periodicity is found and shown to be dependent on the chemical potential, with correspondence to degeneracy points of the angular momentum quantum number.
View Article and Find Full Text PDFWe calculate the charge and heat currents carried by electrons, originating from a temperature gradient and a chemical potential difference between the two ends of tubular nanowires with different geometries of the cross-sectional areas: circular, square, triangular, and hexagonal. We consider nanowires based on InAs semiconductor material, and use the Landauer-Büttiker approach to calculate the transport quantities. We include impurities in the form of delta scatterers and compare their effect for different geometries.
View Article and Find Full Text PDFElectronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on perovskite structures of formula (A)(A')PbX, with large cations A = butyl-, pentyl-, hexylammonium (BA, PA, HXA), small cations A' = methylammonium, formamidinium, ethylammonium, guanidinium (MA, FA, EA, GA) and halogens X = I, Br, Cl. The role of the halogen ions is outlined for the band structure, stability and defect formation energies.
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