Collective dynamics of Ca atoms encapsulated in C endohedral fullerenes.

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.

Tuning phosphorene and MoS 2D materials for detecting volatile organic compounds associated with respiratory diseases.

Efficient identification of volatile organic compounds (VOCs) is essential for the rapid diagnostication of respiratory diseases. By detecting specific biomarkers associated with different pathologies one may distinguish between tuberculosis, nosocomial pneumonia, , influenza and SARS-CoV-2 virus infections. Phosphorene and MoS are potential candidates from the class of 2D graphene-like materials, which can be used as active layers for sensing elements.

Optoelectronic and stability properties of quasi-2D alkylammonium based perovskites.

Electronic 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.

Electric-Field Control in Phosphorene-Based Heterostructures.

Phosphorene is a graphene-like material with an intermediate band gap, in contrast to zero-gap graphene and large-gap dichalcogenides or hexagonal boron nitride (hBN), which makes it more suitable for nanoelectronic devices. However, inducing band-gap modulation in freestanding phosphorene nanoribbons (PNRs) is problematic, as high in-plane electric fields are necessary to close the gap. We perform here a detailed investigation concerning the substrate influence on the electric-field control exerted by an external gate, using the density functional theory-non-equilibrium Green's functions (DFT-NEGF) framework.

Unidirectional Magnetic Anisotropy in Dense Vertically-Standing Arrays of Passivated Nickel Nanotubes.

We report the facile and low-cost preparation as well as detailed characterization of dense arrays of passivated ferromagnetic nickel (Ni) nanotubes (NTs) vertically-supported onto solid Au-coated Si substrates. The proposed fabrication method relies on electrochemical synthesis within the nanopores of a supported anodic aluminum oxide (AAO) template and allows for fine tuning of the NTs ferromagnetic walls just by changing the cathodic reduction potential during the nanostructures' electrochemical growth. Subsequently, the experimental platform allowed further passivation of the Ni NTs with the formation of ultra-thin antiferromagnetic layers of nickel oxide (NiO).