Related papers: Hydrogen on graphene: Electronic structure, total …
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
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…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…
The mechanical, electrical and chemical properties of chemically modified graphene (CMG) are intrinsically linked to its structure. Here we report on our study of the topographic structure of free-standing CMG using atomic force microscopy…
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…
Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
In order to realize applications of hydrogen-adsorbed graphene, a main issue is how to control hydrogen adsorption/desorption at room temperature. In this study, we demonstrate the possibility to tune hydrogen adsorption on graphene by…
Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…
Generic interacting many-body quantum systems are believed to behave as classical fluids on long time and length scales. Due to rapid progress in growing exceptionally pure crystals, we are now able to experimentally observe this collective…
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…
Electron transport in bilayer graphene is studied by using a first principles analysis and theMonte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
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…
We have used scanning tunneling microscopy (STM) to investigate two types of hydrogen defect structures on monolayer graphene supported by hexagonal boron nitride (h-BN) in a gated field-effect transistor configuration. The first H-defect…
Hydrogen embrittlement in metals (HE) is a serious challenge for the use of high strength materials in engineering practice and a major barrier to the use of hydrogen for global decarbonization. Here we describe the factors and variables…