Related papers: Methyne Capping in the Boron Buckyball : A Viable …
Bipolaronic superconductivity is an exotic pairing mechanism proposed for materials like Ba$_{1-x}$K$_x$BiO$_3$ (BKBO); however, conclusive experimental evidence for a (bi)polaron metallic state in this material remains elusive. Here, we…
Transition metal clusters have a broad spectrum of potential applications in electronic and magnetic devices owing to their unique properties. Protective shells such as fullerene C$_{80}$ can be introduced to improve their stability. In…
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…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
The search for metallic boron allotropes has attracted great attention in the past decades and recent theoretical works predict the existence of metallicity in monolayer boron. Here, we synthesize the \b{eta}12-sheet monolayer boron on a…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…
Hyperbolic materials are receiving significant attention due to their ability to support electromagnetic fields with arbitrarily high momenta and, hence, to achieve very strong light confinement. Here, based on first-principles calculations…
The long-range Froehlich electron-phonon interaction has been identified as the most essential for pairing in high-temperature superconductors owing to poor screening, as is now confirmed by optical, isotope substitution, recent…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
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.…
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…
We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…
We have built a database of ab-initio total energies for elemental Boron in over 60 hypothetical crystal structures of varying coordination $Z$, such that every atom is equivalent. Fitting to each subset with a particular $Z$, we extract a…
The morphology of Bucky onions is investigated by {\it ab initio} calculations using Yang's new $O(N)$ method. It is found that for large single shell fullerenes with $I_h$ symmetry, the spherical morphology has the lower energy than that…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
This paper considers a system of two parallel quantum Hall layers with total filling factor $0$ or $1$. When the distance between the layers is small enough, electrons and holes in opposite layers form inter-layer excitons, which have a…
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…