Related papers: Metal-Boron Nanotubes
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
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…
Analysis of experimental data shows that the metal--insulator transition is possible in materials composed of atoms of only metallic elements. Such a transition may occur in spite of the high concentration of valence electrons. It requires…
Magnetization of soft-ferromagnetic nano- and microtubes of nanometer-thin walls (a single-widening rolled-up nanomembranes) is theoretically studied using analytical and numerical approaches including different stress-induced anisotropies.…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
A scanning tunneling microscope (STM) supplemented with a force sensor is used to study the mechanical properties of a novel metallic nanostructure: a freely suspended chain of single gold atoms. We find that the bond strength of the…
In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based on the evolutionary particle swarm structural search. tP-BN…
We report on \textit{in situ} growth of crystalline Al and Nb shells on InAs nanowires. The nanowires are grown on Si(111) substrates by molecular beam epitaxy (MBE) without foreign catalysts in the vapor-solid mode. The metal shells are…
We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as M-boron) by using ab initio evolutionary methodology. M-boron is entirely composed of B20 clusters in a hexagonal arrangement. Most strikingly, the highest…
Atomic nanolines are one dimensional systems realized by assembling many atoms on a substrate into long arrays. The electronic properties of the nanolines depend on those of the substrate. Here, we demonstrate that to fully understand the…
We investigate the integration of Al2O3 high-k dielectric on two-dimensional (2D) crystals of boron nitride (BN) and molybdenum disulfide (MoS2) by atomic layer deposition (ALD). We demonstrate the feasibility of direct ALD growth with…
Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…
The Kekule patterns are realized in the metallic tubules and chain-like distortions occur in the semiconducting tubules.
Optimizing the shape of nanostructures and nano antennas for specific optical properties has evolved to be a very fruitful activity. With modern fabrication tools a large variety of possibilities is available for shaping both nanoparticles…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in…
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…
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…
How do nickel, cadmium, and lead nanoclusters interact with boron-nitride and Mobius-type boron-nitride nanobelts? To answer this question, we used the semiempirical tight binding framework, as implemented in the xTB software, to determine…