Related papers: Icosahedra boron chain and sheets: new boron allot…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
This article reports the structural and magnetic characterisation of a new hexagonal ($P6_3cm$) low-temperature phase of Ba$_3$Tb(BO$_3$)$_3$, isostructural with the heavier lanthanide borates with formula Ba$_3$Ln(BO$_3$)$_3$ (Ln = Dy-Lu).…
Although the existence of 13-atom icosahedral clusters in one-component close-packed undercooled liquids was predicted more than half a century ago by Frank, the existence of such icosahedral clusters is less clear in liquid alloys. We…
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 first cobalt boride with the Co:B ratio below 1:1, Co5B16, was synthesized under high-pressure high-temperature conditions. It has a unique orthorhombic structure (space group Pmma, a = 19.1736(12), b = 2.9329(1), and c = 5.4886(2) {\AA},…
Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
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…
We demonstrate the growth of epitaxial Fe/Ba(Fe(1-x)Co(x))2As2 (Fe/Ba-122) bilayers on MgO(001) and LSAT(001) single crystal substrates using Pulsed Laser Deposition (PLD). By exploiting the metallic nature of the FeAs tetrahedron in the…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
Cohesive energies, energy-volume equations of states EOS, electron localization ELF maps, elastic constants, and band structures are reported for original octacarbon C8 three dimensional 3D and two-dimensional 2D chemical systems based on…
The recent experimental fabrication of monolayer and few-layer C60 polymers paves the way for synthesizing two-dimensional cluster-assembled materials. Compared to atoms with the SO(3) symmetry, clusters as superatoms (e.g., C60) have an…
We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \Si{11} is an icosahedron with one missing cap, \Si{12} is a complete…
The formation of quasi-spherical cages from protein building blocks is a remarkable self-assembly process in many natural systems, where a small number of elementary building blocks are assembled to build a highly symmetric icosahedral…
We suggest that the emergence of a large deformation in the magnesium, Mg, nuclides, especially at the Z = 12, N = 12, should be associated with an octahedral deformed shape. Within the framework of molecular geometrical symmetry, we find a…
By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically…
Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
The typical two-dimensional semiconductors, group \uppercase\expandafter{\romannumeral3A} chalcogenides, have garnered tremendous interest for their outstanding electronic, mechanical, and chemical properties. However, so far, there have…
We present the construction of a dense, quasicrystalline packing of regular tetrahedra with icosahedral symmetry. This quasicrystalline packing was achieved through two independent approaches. The first approach originates in the…