Related papers: Structural and Thermal Stability of Graphyne and G…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
We study the stability of various kinds of graphene samples under soft X-ray irradiation. Our results show that in single layer exfoliated graphene (a closer analogue to two dimensional material), the in-plane carbon-carbon bonds are…
We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological analysis of odd 5+7 or even 4+8 membered carbon rings stemmed…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated…
We study the electronic band structure of three-dimensional ABC-stacked (rhombohedral) graphdiyne, which is a new planar carbon allotrope recently fabricated. Using the first-principles calculation, we show that the system is a nodal-line…
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite…
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…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
The novel graphene allotropes $\alpha$-, $\beta$-, and $\gamma$-graphyne derive from graphene by insertion of acetylenic groups. The three graphynes are the only members of the graphyne family with the same hexagonal symmetry as graphene…
Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to…
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms, which can be transformed into sp3-like atoms by covalent binding with one or two fluorine atoms, respectively, allows one to assume the formation of fulorinated…
Two-dimensional (2D) carbon materials play an important role in nanomaterials. We propose a new carbon monolayer, named hexagonal-4,4,4-graphyne (H4,4,4-graphyne), which is a nanoporous structure composed of rectangular carbon rings and…
Ordered distributions of carbon and substitutional dopant (A) atoms over the sites of a graphene lattice and problem of their stability are considered theoretically. The ranges of values of interatomic-interaction parameters providing the…
Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling-up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state…
We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is…
Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…