R Soc Open Sci
January 2025
The potential applications of low-dimensional materials continue to inspire significant interest among researchers worldwide. This study investigates the properties of one-dimensional AlSi monolayers, specifically AlSi nanoribbons, and their adsorption behaviour with CO and HS molecules. The electronic, magnetic and optical properties of these systems are calculated using density functional theory and the Vienna Ab initio Simulation Package.
View Article and Find Full Text PDFDensity functional theory (DFT) combined with the Viennasimulation package (VASP) was used to investigate the electronic, magnetic, and optical properties of one-dimensional stanene nanoribbons (SnNRs) and Na, Mg, and Al-adsorbed SnNRs. The SnNRs, with a width of 10 Sn atoms and hydrogen-passivated edges, retained their hexagonal honeycomb structure after structural optimization. Both pristine and adsorbed SnNRs exhibit narrow band gap semiconducting behavior, with pristine SnNRs being non-magnetic and adsorbed SnNRs showing non-zero magnetic moments.
View Article and Find Full Text PDFJ Phys Condens Matter
September 2024
One-dimensional systems are nanostructures of significant interest in research due to their numerous potential applications. This study focuses on the investigation of one-dimensional boron-germanene nanoribbons (BGeNRs) and BGeNRs doped with Be, Mg, and Ti. Density functional theory combined with the Vienna Ab initio Simulation Package forms the foundation of this research.
View Article and Find Full Text PDFR Soc Open Sci
March 2024
J Phys Condens Matter
February 2024
Emerging materials, particularly nanomaterials, constitute an enduring focal point of scientific inquiry, with quantum dots being of particular interest. This investigation is centered on elucidating the exceptional structural, electromagnetic, and optical characteristics of hexagonal boron nitride (h-BN) quantum dots and h-BN quantum dots doped with carbon (C) and germanium (Ge). The employed methodology in this study hinges on density functional theory coupled with the Vienna Ab initio simulation package.
View Article and Find Full Text PDFWith the continuous development of nanotechnology, the search for new material structures plays a crucial role. Silicene nanoribbons (SiNRs) are one-dimensional materials that hold promise for numerous potential applications in the future. The electric and optical properties of C, Ge-doped armchair SiNRs are investigated in this study using density functional theory.
View Article and Find Full Text PDFBackgroundVaccines play a crucial role in the response to COVID-19 and their efficacy is thus of great importance.AimTo assess the robustness of COVID-19 vaccine efficacy (VE) trial results using the fragility index (FI) and fragility quotient (FQ) methodology.MethodsWe conducted a Cochrane and PRISMA-compliant systematic review and meta-analysis of COVID-19 VE trials published worldwide until 22 January 2023.
View Article and Find Full Text PDFDensity functional theory (DFT) has been used to study the structure and electronic properties of boron-doped armchair germanene nanoribbons materials. The doped configurations are all stable in the electric field by the σ bond and the π bond. The doped structures can be semi-conductive or semi-metallic depending on the doping substitution positions.
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