相关论文: Cleaning graphene : a first quantum/classical mole…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…
Thousands of tons of isotopic mixtures are processed annually for heavy-water production and tritium decontamination. The existing technologies remain extremely energy intensive and require large capital investments. New approaches are…
Driven by the growing demand in the energy, medical, and industrial sectors, we investigate a hydrogen isotope separation technique that offers both a high separation factor and economic feasibility. Our findings reveal that filtering…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
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…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
Access to intrinsic properties of a 2D material is challenging due to the absence of a bulk that would dominate over surface contamination, and this lack of bulk also precludes effective conventional cleaning methods that are almost always…
A novel electrochemical means to generate atomic hydrogen, simplifying the synthesis and controllability of graphane formation on graphene is presented. High quality, vacuum grown epitaxial graphene (EG) was used as starting material for…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
Position measurements at the quantum level are vital for many applications, but also challenging. Typically, methods based on optical phase shifts are used, but these methods are often weak and difficult to apply to many materials. An…
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner's REBO potential which we proposed to deal…
The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…
Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have…
Graphene is attracting vast interest due to its superior electronic and mechanical properties. However, structure and electronic properties of its edge are often neglected, although they are important for nanoscale devices because the edge…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the…