Graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. In the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. The optical spectra of pure and halog...

graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. in the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. the optical spectra of pure and halogenated stru...

The existence of Dirac cones in the band structure of two-dimensional materials accompanied by unprecedented electronic properties is considered to be a unique feature of graphene related to its hexagonal symmetry. Here, we present other two-dimensional carbon materials, graphynes, that also possess Dirac cones according to first-principles electronic structure calculations. One of these materi...

We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. observed that one unit cell graphyne can adsorb 6 Sc atoms, each atom up to 5 H$_2$ molecules with an average binding energy desorption temperature -0.36 eV/H$_2$ 464 K, respectively. The g...

Graphyne is a two-dimensional carbon allotrope of graphene. Its structure composed aromatic rings and/or carbon-carbon bonds connected by one or more acetylene chains. As some graphynes present the most excellent properties graphene and non-null bandgap, they have been extensively studied. Recently, Kanegae Fonseca reported calculations four elastic 70 graphynes, ten members seven families [Car...

Importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. The mechanical properties of porous graphene such as its Young’s modulus, Poisson’s ratio and the bulk modulus as the determinative properties...

Correction for ‘Constructing a novel TiO 2 /γ-graphyne heterojunction enhanced photocatalytic hydrogen evolution’ by Lulu Wu et al. , J. Mater. Chem. A 2018, 6 20947–20955, https://doi.org/10.1039/C8TA07307D.

The Br2 and Cl2 interaction with the intrinsic Co-doped graphyne nanosheets has been explored by density functional theory calculations. Two vertical parallel configurations were identified for adsorption. Calculations showed that adsorption of was stronger than on nanosheet. Neither nor could make serious changes to HOMO–LUMO gap (Eg) electrical resistance pristine sheet. By manipulating struc...