Related papers: Boron nanotube structure explored by evolutionary …
The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…
Despite recent successes in the synthesis of boron nanotubes (BNTs), the atomic arrangement of their walls has not yet been determined and many questions about their basic properties do remain. Here, we unveil the dynamical stability of…
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…
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…
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…
In their tubelike phase, nanowire-adsorbed polymers exhibit strong structural similarities to morphologies known from single-walled carbon (hexagonal) and boron (triangular) nanotubes. Since boron/boron nitride tubes require some disorder…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
We investigate by means of DFT/GGA+U calculations the electronic and structural properties of magnetic nanotubes composed of an iron oxide monolayer and (n,0) Boron Nitride (BN) nanotubes, with n ranging from 6 up to 14. The formation…
Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…
We investigate the symmetry of the boron buckyball and a related boron nanotube. Using large-scale ab-initio calculations up to second-order M{\o}ller Plesset perturbation theory, we have determined unambiguously the equilibrium…
In the present work we discuss based on extensive fully atomistic molecular dynamics simulations the dynamics of Neon atoms oscillating inside (5,5)single-walled carbon nanotubes (CNTs) and boron-nitride (BNNT) ones. Our results show that…
DNA nanotubes are tubular structures composed of DNA crossover molecules. We present a bottom up approach for construction and characterization of these structures. Various possible topologies of nanotubes are constructed such as 6-helix,…
In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems,…
Nanotubular materials inspired by crystalline diborides such as AlB_2 are proposed. The atomic structure, in particular the basic chemical question of where to put Al atoms in order to stabilize nanotubular Al-B systems, is investigated…
We present a multispectroscopic structural study of various nanotube samples with different tube diameters. We determine for each sample the mean bundle and tube diameter as well as the tube diameter distribution. The possibility to work on…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
We present a new class of boron sheets, composed of triangular and hexagonal motifs, that are more stable than structures considered to date and thus are likely to be the precursors of boron nanotubes. We describe a simple and clear picture…
Based on a theoretical study, we demonstrated that magnesium boride nanotubes can reach the same stability as bulk MgB2 structure. However, most stable nanotubular forms are not structurally derived from mixed triangular-hexagonal…
We demonstrate the fabrication of individual nanopores in hexagonal boron nitride (hBN) with atomically precise control of the pore size. Previous methods of pore production in other 2D materials create pores of irregular geometry with…
We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulations and ab initio calculations. Among them (3,0), (3,1),…