相关论文: Site dependent hydrogenation in Graphynes: A Fully…

Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that…

We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…

We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases large band gaps can be found to open up,…

N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands surrounding the Fermi energy; the simplest of which may…

Thermal decomposition of silicon carbide is a promising approach for the fabrication of graphene. However, the atomistic growth mechanism of graphene remains unclear. This paper describes the development of a new charge-transfer interatomic…

We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…

Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…

Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…

We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with…

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…

As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…

Graphene, a two-dimensional monolayer of sp2-bonded carbon atoms in a honeycomb lattice, possesses exceptional electronic, mechanical, and quantum properties, making it highly attractive for energy storage, spintronics, and…

The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…

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…

We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified…

We show that the physics of deformation in $\alpha$-, $\beta$-, and $6,6,12$-graphyne is, despite their significantly more complex lattice structures, remarkably close to that of graphene, with inhomogeneously strained graphyne described at…

Carbon based systems are prominent candidates for a solid-state spin-qubit due to weak spin-orbit and hyperfine interactions in combination with a low natural abundance of spin carrying isotopes. We consider the effect of the hyperfine…

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 a two dimensional crystal of carbon atoms with fascinating electronic and morphological properties. The low energy excitations of the neutral, clean system are described by a massless Dirac Hamiltonian in (2+1) dimensions which…

Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…