Related papers: Structural and Thermal Stability of Graphyne and G…
Fundamentally new families of carbon single walled nanotubes are proposed. These nanotubes, called graphynes, result from the elongation of covalent interconnections of graphite-based nanotubes by the introduction of yne groups. Similarly…
Graphene monolayers are known to display domains of anisotropic friction with twofold symmetry and anisotropy exceeding 200 percent. This anisotropy has been thought to originate from periodic nanoscale ripples in the graphene sheet, which…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…
Graphdiynes (GDYs) as two-dimensional carbon structures based on sp2 hybridized aromatic rings connected by sp-hybridized acetylenic linear links are gathering an increasing popularity, both for their peculiar properties and for the…
Graphyne is a planar network of connected carbon chains, each formed by $n$ acetylene linkages. Uncountable ways to make these connections lead to uncountable structural graphyne families (GFs). As the synthesis of graphynes with $n > 1$…
Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeability. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
The structure and motion of carbon and h-BN nanotubes (NTs) deposited on graphene is inquired theoretically by simulations based on state-of-the-art interatomic force fields. Results show that any typical cylinder-over-surface approximation…
We carried out density functional calculation to study Co$_{13}$ clusters on graphene. We deposit several free isomers in different disposition respect to hexagonal lattice nodes, studying even the $hcp$ $2d$ isomer recently obtained as the…
Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…
Two-dimensional 6,6,18-graphdiyne and the corresponding one-dimensional nanoribbons are investigated using crystal orbital method. Based on HSE06 functional, the one-dimensional confinement increases the band gaps. With band gaps larger…
Graphynes, a class of two-dimensional carbon allotropes, exhibit exceptional electronic properties, similar to graphene, but with intrinsic band gaps, making them promising for semiconducting applications. The incorporation of acetylene…
Here we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
The formation of atomic nanoclusters on suspended graphene sheets have been investigated by employing a Molecular dynamics simulation at finite temperature. Our systematic study is based on temperature dependent Molecular dynamics…
In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic…
Morphology mediates the interplay between the structure and electronic transport in atomically thin nanoribbons such as graphene as the relaxation of edge stresses occurs preferentially via out-of-plane deflections. In the case of…
Using He, Ne, Ar, Kr, and Xe atoms as a model system, it is demonstrated that graphene nanobubbles on flat substrates are multistable systems. A nanobubble can adopt multiple stable stationary states, each characterized by the number of…
Gallium nitride nanowire and nanorod substrates with different morphology are prospective platforms allowing to control the local strain distribution in graphene films top of them, resulting in an induction of pseudomagnetic fields. Atomic…