相关论文: Me-graphane: tailoring the structural and electron…

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.…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated.…

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…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…

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…

Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…

Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…

Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…

Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…

The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…

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…

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…

Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…