Related papers: B63: the most stable bilayer structure with dual a…
The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
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…
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene can be intercalated by metal atoms, thereby tailoring the…
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical…
New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new…
The electronic properties of one- and two-dimensional biphenylene-based systems, such as nanoribbons and bilayers, are studied within a unified approach. Besides the bilayer with direct (AA) stacking, we present two additional symmetric…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
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…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The…