相关论文: Structure, stability and electronic properties of …

The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…

Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…

Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…

In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube into planar structures in different stacking orientations.…

Using the density functional theory we investigate a quasi-two dimensional carbon allotrope, ZzC, formed by square carbon lattice buckled in zigzag manner. By analyzing the Kohn-Sham energy and phonon dispersion obtained by lattice…

A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic…

Graphene's exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa) have been exploited for various structural applications. However, graphene is also known to be quite brittle, with…

Vertical heterostructures combining different layered materials offer novel opportunities for applications and fundamental studies of collective behavior driven by inter-layer Coulomb coupling. Here we report heterostructures comprising a…

Double layer graphene is a gapless semiconductor which develops a finite gap when the layers are placed at different electrostatic potentials. We study, within the tight-biding approximation, the electronic properties of the gaped graphene…

It is shown that lines of adsorbed hydrogen pair atoms divide the graphene sheet into strips and form hydrogen-based superlattice structures (2HG-SL). We show that the forming of 2HG-SL drastically changes the electronic properties of…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

We study the effect of sublattice symmetry breaking on the electronic, magnetic and transport properties of two dimensional graphene as well as zigzag terminated one and zero dimensional graphene nanostructures. The systems are described…

Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…

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…

Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…

Using the relation between the structural and the electronic properties of honeycomb, we study the hidden SU(3) symmetry of the graphene monolayer and exhibit the link with its electronic properties. We show that the conservation law of…

Graphyne is a planar two-dimensional carbon allotrope formed by atoms in sp, sp2, and sp3 hybridized states. Topologically graphyne nanotubes (GNTs) can be considered as cylindrically rolled up graphyne sheets, similarly as carbon nanotubes…

The stability of hydrogenated monolayer graphene was investigated via X-ray photoemission spectroscopy (XPS) for two different environmental conditions: ultra-high vacuum (UHV) and ambient pressure. The study is carried out by measuring the…

We calculate the dynamical conductivity of AA-stacked bilayer graphene as a function of frequency and in the presence of a finite chemical potential due to charging. Unlike the monolayer, we find a Drude absorption at charge neutrality in…

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…