Related papers: Calculation of the graphene C 1$\textit{s}$ core l…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
We present the results of a diagrammatic, fully ab initio calculation of the $G$ peak intensity of graphene. The flexibility and generality of our approach enables us to go beyond the previous analytical calculations in the low-energy…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
When combined with graphene, hexagonal boron nitride (h-BN) is an ideal substrate and gate dielectric with which to build metalh-BN|graphene field-effect devices. We use first-principles density functional theory (DFT) calculations for…
Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly…
We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
The two-dimensional carbon allotrope graphene has recently attracted a lot of attention from researchers in the disciplines of Lattice Field Theory, Lattice QCD and Monte Carlo calculations. This interest has been prompted by several…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
We present a study on the kinetics of xenon desorption from single-wall carbon nanotube (SWNT) bundles using thermal desorption spectroscopy (TDS). TD-spectra from SWNT samples show a broad desorption feature peaked at significantly higher…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
An electrodynamic response of graphene to a strong electromagnetic radiation is considered. A hot electron model (HEM) is introduced and a corresponding system of nonlinear equations is formulated. Solutions of this system are found and…
Graphene and graphene-based materials exhibit exceptional optical and electrical properties with great promise for novel applications in light detection. However, several challenges prevent the full exploitation of these properties in…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
We present a technique to determine the sp$^3$/sp$^2$ ratio of carbon materials which is based on the electron energy-loss spectroscopy and which uses the theoretical spectrum of graphite obtained from ab initio electronic structure…
We develop a method to determine accurately the binding energy of the X(3872) from lattice data for the DD* interaction. We show that, because of the small difference between the neutral and charged components of the X(3872), it is…
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…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
Comprehensive first-principles calculations are performed on diverse arrangements of relevant chemical defects in fluorographene to provide accurate microscopic insights into the process of graphene fluorination. The minimum energy paths…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…