Publications by authors named "A MANOLESCU"

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.

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Article Synopsis
  • Accurate and rapid breath monitoring plays a crucial role in healthcare, particularly for diagnosing conditions like sleep apnea and detecting early physiological disorders; however, existing devices are often uncomfortable and expensive.
  • This paper discusses the development of a sensitive respiratory sensor using silicon nanowires (SiNWs) created through a cost-effective technique involving metal-assisted chemical etching, emphasizing the importance of reducing production costs by exploring aluminum (Al) electrodes as an alternative to gold (Au).
  • The study compares the performance of SiNWs breath sensors with p-type and n-type silicon, observing that the choice of electrode material affects the sensor's response, ultimately highlighting the need for further research to understand the underlying mechanics of these interactions.
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Flux-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.

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We 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.

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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.

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