Two-dimensional (2D) carbon allotropes, which are atomic thick layers made of network carbon atoms with hexagonal structured lattices, have been neglected until the direct investigation of mechanically exfoliated graphene by Novoselov et al. in 2004. Graphene is a 2D carbon allotrope with a unique structure of hexagonally arranged atoms that give it unparalleled electrical conductivity and carr...

Based on density functional theory (DFT), first-principles molecular dynamics (MD), and the grand canonical ensemble Monte Carlo (GCMC) method, we investigated the boron substitution in aromatic rings of graphyne in terms of geometric and electronic structures as well as its bifunctional application including Li and H2 storage. The calculated binding energies of B-doped graphyne (BG) are signif...

The search for new materials is constantly ongoing. Recently, a two-dimensional carbon allotrope , γ-graphyne, has been synthesized with unified crystalline structure . Because of its low LUMO and excellent electron mobility, it appears to be promising acceptor photovoltaic applications. Here we report an analysis the electronic properties model van der Waals complexes γ-graphyne several partne...

In this paper, the in-plane torsional properties of two dimensional nanomaterials are revealed to be tunable by surface functionalization using molecular dynamics simulations. The torsional strengths of both graphene and graphyne under circular shearing are found to first decrease and then increase anomalously with the increase of the hydrogenation ratio. The minimum strength of such U-shaped s...

Graphyne, a novel carbon allotrope, is a two-dimensional lattice of sp2+sp1 hybridization-type carbon atoms, similar to graphene. The initiation and development of wrinkles in single-layer graphynes (α-, β-, γ-, and 6, 6, 12-graphyne) subjected to in-plane circular shearing are investigated. In comparison with graphene, wrinkle pattern and profile characterization in relation to wave number, wa...

This report describes the synthetic strategies toward and optoelectronic properties of substructures of the non-natural, planar carbon networks graphyne and graphdiyne, which are based on the dehydrobenzo[12]annulene and dehydrobenzo[18]annulene framework, respectively.

Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged β-GYNRs and all α-GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as t...

We studied the mechanism of half-metallicity (HM) formation in transition-metal-doped conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon, determined by the ligand field splitting of d-orbitals of the transition metal atoms, the exchange splitting and the number of valence electrons. Since most of the co...

The electronic and geometric structures of carbyne on various transition metal surfaces were investigated by theoretical calculations. It was found that carbyne on non-active metal surfaces has a polyynic structure, while a polycumulenic structure is more stable on active catalyst surfaces. The self-assembly of carbyne on a metal substrate could lead to the synthesis of graphyne.