相关论文: High-energy nitrogen rings stabilized by superatom…
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
Single-loop elastic rings can be folded into multi-loop equilibrium configurations. In this paper, the stability of several such multi-loop states which are either circular or straight are investigated analytically and illustrated by…
Nitride materials, valued for their structural stability and exceptional physical properties, have garnered significant interest in both fundamental research and technological applications. The fabrication of high-quality nitride thin films…
The anomalous rod shape in carbon isotopes has been investigated in the framework of the cranking covariant density functional theory, and two mechanisms to stabilize such a novel shape with respect to the bending motion, extreme spin, and…
Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and…
Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
We present theoretical evidence, based on total-energy first-principles calculations, of the existence of spin-polarized states well localized at and extended along the edges of bare zigzag boron nitride nanoribbons. Our calculations…
Nematic superconductors possess unconventional superconducting order parameters that spontaneously break rotational symmetry of the underlying crystal. In this work we propose a mechanism for nematic superconductivity stabilized by strong…
Amorphous boron nitride (\textrm{$\alpha$}-BN) is a promising ultrathin barrier for nanoelectronics, yet the atomistic mechanisms governing its chemical stability remain poorly understood. Here, we investigate the structure-property…
We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge…
Nitrogen is the fifth most abundant element in the Universe, yet the gas-phase chemistry of N-bearing species remains poorly understood. Nitrogen hydrides are key molecules of nitrogen chemistry. Their abundance ratios place strong…
We propose new methodologies for stabilizing all-metal antiaromatic clusters like: Al$_{4}$Li$_{4}$. We demonstrate that these all-metal species can be stabilized by complexation with 3d-transition metals very similar to its organic…
The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
Harnessing the topology of ring polymers as a design motif in functional nanomaterials is becoming a promising direction in the field of soft matter. For example, the ring topology of DNA plasmids prevents the relaxation of excess twist…
Driven by applications in information technology, the search for new materials with stable, long-range magnetic ordering continues. Metalorganic magnets, involving the coordination of metal atoms with specific organic ligands, are a focus…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
Self-assembled arrays of atomic chains on Si(111) represent a fascinating family of nanostructures with quasi-one-dimensional electronic properties. These surface reconstructions are stabilized by a variety of adsorbates ranging from alkali…
Superconducting high-entropy alloys have recently emerged as a new platform for exploring superconductivity in highly disordered metallic systems and may offer advantages for applications requiring mechanical robustness and tolerance to…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…