相关论文: M\"obius boron-nitride nanobelts interacting with …
To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs…
Why is the question in the title pertinent? Toxic gases, which are detrimental to both human health and the environment, have been released in greater quantities as a result of industrial development. These gases necessitate capture,…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the…
Molybdenum disulfide nanoribbons and nanotubes are quasi-1D semiconductors with strong spin-orbit interaction, a nanomaterial highly promising for quantum electronic applications. Here, it is demonstrated that a bismuth semimetal layer…
A low concentration of cobalt clusters with a fcc structure and containing almost one thousand atoms are embedded in two different metallic matrices: platinum and niobium. Samples have been prepared using a co-deposition technique. Cobalt…
There is a strong interest to attach nanoparticles non-covalently to one-dimensional systems like boron nitride nanotubes to form composites. The combination of those materials might be used for catalysis, in solar cells, or for water…
The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown that carbon and boron nitride nanotubes can be unzipped into…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…
Nickel/bismuth (Ni/Bi) bilayers are a promising platform for exploring unconventional superconductivity. Ferromagnetic Ni is coupled to Bi, a strong spin orbit metal that only becomes superconducting below approx 10 mK, forming a bilayer…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…
Nanostructure and mechanical properties of bulk nanocristalline cubic boron nitride have been studied by transmission electron microscopy, and micro- and nanoindentation. The obtained data on hardness, elastic properties and fracture…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the…