相关论文: Boron Fullerenes: A First-Principles Study
Boron (B) sheet has been intently studied and various candidates with vacancies have been proposed by theoretical investigations, including the possible growth on metal surface. However, a recent experiment (Science 350, 1513, 2015)…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
Motivated by recent experimental and theoretical research on a monolayer of Boron atoms, Borophene, current-voltage characteristics of three different Borophene sheets, 2Pmmn, 8Pmmn and 8Pmmm, are calculated using density functional theory…
Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…
{\gamma}-B28 is a recently established high-pressure phase of boron. Its structure consists of icosahedral B12 clusters and B2 dumbbells in a NaCl-type arrangement (B2){\delta}+(B12){\delta}- and displays a significant charge transfer…
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…
We report all-electron, density-functional calculations with large Gaussian polarization basis set of the recently synthesized octahedral B24N24 cage that is perfectly round by symmetry, and boron-nitride (BN) clusters that its existence…
Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two…
Since the discovery of superconductive twisted bilayer graphene which initiated the field of twistronics, moir\'e systems have not ceased to exhibit fascinating properties. We demonstrate that in boron nitride twisted bilayers, for a given…
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…