Related papers: Site dependent hydrogenation in Graphynes: A Fully…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…
Graphene, a 2-dimensional monolayer form of sp2 hybridizated carbon atoms, is attracting increasing attention due to its unique and superior physicochemical properties. Covalently functionalized graphene layers, with their modifiable…
Based on a low temperature scanning tunneling microscopy study, we present a direct visualization of a cycloaddition reaction performed for some specific fluorinated maleimide molecules deposited on graphene. These studies showed that the…
Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds of possible candidates generated by RG2 code (Phys. Rev. B.,…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
Graphene, defined as a single atomic plane of graphite, is a semimetal with small overlap between the valence and the conduction bands. The stacking of graphene up to several atomic layers can produce diverse physical properties, depending…
We analytically calculate the nuclear-spin interactions of a single electron confined to a carbon nanotube or graphene quantum dot. While the conduction-band states in graphene are p-type, the accordant states in a carbon nanotube are…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is…
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…
Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB, or ABC stacking when directly converting graphite into sp3…
Since graphene, a single sheet of graphite, has all of its carbon atoms on the surface, its property is very sensitive to materials contacting the surface. Herein, we report novel Raman peaks ob-served in annealed graphene and elucidate…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
This article discusses the behavior of submonolayer quantum films (He and H2) on graphene and newly discovered surfaces that are derived from graphene. Among these substrates are graphane (abbreviated GH), which has an H atom bonded to each…
Recent scanning tunneling spectroscopy (STM) experiments display images with star and ellipsoidal like features resulting from unique geometrical arrangements of a few adsorbed hydrogen atoms on graphite. Based on first-principles STM…