Related papers: Cohesion Energetics of Carbon Allotropes : Quantum…
Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a…
We experimentally investigate electrical transport properties of graphene, which is a two dimensional (2D) conductor with relativistic energy dispersion relation. By investigating single- and bi-layer graphene devices with different aspect…
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density functional theory framework,…
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
We study the energy levels of carriers confined in a magnetic quantum dot of graphene surrounded by a infinite graphene sheet in the presence of energy gap. The eigenspinors are derived for the valleys $K$ and $K'$, while the associated…
Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…
We show that the electron-phonon coupling strength obtained from the slopes of the electronic energy vs. wavevector dispersion relations, as often done in analyzing angle-resolved photoemission data, can differ substantially from the actual…
Graphite and diamond are two well-known allotropes of carbon with distinct physical properties due to different atomic connectivity. Graphite has a layered structure in which the honeycomb carbon sheets can easily glide, while atoms in…
As the fourth most abundant element in the universe, carbon plays an important role in the physical and chemical evolution of the interstellar medium. Due to its unique property to form three different types of chemical bonds through sp^1,…
Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…
Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…
Energetically the single sheet of graphite (graphene) is more stable than the nanotube. The energy difference between the two systems can be directly related to the strain energy involved in rolling up the graphene sheet to form the…
We study electronic properties of graphene with finite concentration of vacancies or other resonant scatterers by a straightforward lattice Quantum Monte Carlo calculations. Taking into account realistic long-range Coulomb interaction we…
Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoretical studies, covalent binding between chlorine and carbon…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
We introduce a model for amorphous grain boundaries in graphene, and find that stable structures can exist along the boundary that are responsible for local density of states enhancements both at zero and finite (~0.5 eV) energies. Such…
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…
We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers.…