相关论文: Graphane: a two-dimensional hydrocarbon

We propose, on the basis of our first principles density functional based calculations, a new isomer of graphane, in which the C-H bonds of a hexagon alternate in 3-up, 3-down fashion on either side of the sheet. This 2D puckered structure…

Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…

The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…

Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and…

Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…

The last few years have seen an explosion of interest in hydrodynamic effects in interacting electron systems in ultra-pure materials. One such material, graphene, is not only an excellent platform for the experimental realization of the…

While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…

Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…

In this paper we study the graphane. The Frenkel-Kontorova model on hexagonal lattice was used. We studied the case of one H atom above the C atom in the plane of graphane (we used the approximation of the hexagonal lattice in the plane).…

Each single hydrogen vacancy created at the surface of graphane gives rise to a local unpaired spin. For domains of hydrogen vacancies the situation is, however complex and depends on the size and geometry of domains, as well as whether the…

Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…

Graphene is a single layer of carbon atoms arranged in a honeycomb lattice with remarkable mechanical, electrical and optical properties. For the first time graphene layers suspended on copper meshes were installed into a gas detector…

The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…

In this paper, a continuum mechanics model of graphene is proposed, and its analytical solution is derived. Graphene is modeled as a doubly-periodic thin elastic plate with a hexagonal cell having a circular hole at the hexagon center.…

Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…

As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band…

Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…

Exploring new perspectives for green technologies is one of the challenges of the third millennium, in which the need for non-polluting and renewable powering has become primary. In this context, the use of hydrogen as a fuel is promising,…

We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified…

Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…