相关论文: Ab initio prediction of Boron compounds arising fr…
In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum, and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B_12H_6$. For the…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
A highly efficient semi-empirical Hamiltonian has been developed and applied to model the compact boron clusters with the intermediate size. The Hamiltonian, in addition to the inclusion of the environment-dependent interactions and…
Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…
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.…
In recent years, two-dimensional boron sheets (borophene) have been experimentally synthesized and theoretically observed as promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of…
The emergence of the first bilayer B48, which has been both theoretically predicted and experimentally observed, as well as the recent experimental synthesis of bilayer borophene on Ag and Cu, has generated tremendous curiosity in the…
Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In…