相关论文: Tetra-penta-deca-hexagonal-graphene (TPDH-graphene…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
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…
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…
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.…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
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…
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…
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…
Graphyne is a generic name for a carbon allotrope family of 2D structures, where acetylenic groups connect benzenoid rings, with the coexistence of sp and sp2 hybridized carbon atoms. In this work we have investigated, through fully…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We report the mechanical properties of different two-dimensional carbon heterojunctions (HJs) made from graphene and various stable graphene allotropes, including {\alpha}-, {\beta}-, {\gamma}- and 6612-graphyne (GY), and graphdiyne (GDY).…
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…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea-Graphene, a new 2D carbon allotrope made of 4-, 5-, 6-, and…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed…
In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…