相关论文: Hexagon Preserving Carbon Nanofoams

We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…

Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…

New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…

Elastic properties of carbon nanotubes and nanoropes are investigated using an empirical force-constant model. For single and multi-wall nanotubes the elastic moduli are shown to be insensitive to details of the structure such as the…

We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…

Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…

By employing the first-principles calculations, we investigate electronic properties of a novel carbon nanostructure called a carbon nanobud, in which a $C_{60}$ molecule covalently attaches or embeds in an armchair carbon nanotube. We find…

The carbon nanostructures are perspective materials for the future applications. This has two reasons: first, the hexagonal atomic structure which enables a high molecular variability by placing different kinds of the defects and second,…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

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…

A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized…

Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…

Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp$^2$ non-graphitic networks, with…

Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated…

The microstructure, electronic structure, and chemical bonding of chromium carbide thin films with different carbon contents have been investigated with high-resolution transmission electron microscopy, electron energy loss spectroscopy and…

Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diamond and cubic-graphite. The cubic-graphite was predicted by…

In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons,…

The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…

Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…

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.…