Related papers: Diamond monohydride: The most stable three-dimensi…
We predict the stability of a new extended two-dimensional hydrocarbon on the basis of first-principles total energy calculations. The compound that we call graphane is a fully saturated hydrocarbon derived from a single graphene sheet with…
We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including $sp^3$-bonded diamond, $sp^2$-bonded graphene, $sp$-$sp^2$ hybridized graphynes, and $sp$-bonded carbyne. The computed…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
Besides graphite and diamond, the solid allotropes of carbon in sp2 and sp3 hybridization, the possible existence of a third allotrope based on the sp-carbon linear chain, the Carbyne, has stimulated researchers for a long time. The advent…
A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa…
Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers.…
Three typical one-dimensional (1D)/quasi-1D nanocarbons, linear carbon chains, carbon nanotubes, and graphene nanoribbons have been proven to grow inside single-wall carbon nanotubes. This gives rise to three types of hybrid materials whose…
Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…
The characteristic results by different diagnostics on a typical hydrogenated diamond like carbon (HDLC) film synthesized directly in a capacitatively coupled RF (13.56 MHz) discharge are described. The results show some typical charecteric…
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…