Related papers: Ab initio simulation of amorphous graphite
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…
Resistive switching in amorphous silicon carbide (a-SiC) films deposited by a single composite target magnetron sputtering process is reported. Switching performance as a function of thickness of the films (50, 100 and 300 nm) as well as…
Graphite is a layered material showing a strong anisotropy. Among the unconventional properties reported by experiments, the electronic transport along the c-axis, which has direct implications in order to build graphitic devices, remains a…
The rate of energy transfer from ion projectiles onto the electrons of a solid target is hard to determine experimentally in the velocity regime between the adiabatic limit and the Bragg peak. First-principles simulations have lately…
Oxidation of graphite and subsequent exfoliation leads to single layer graphene oxide (GO). GO has found many applications across diverse fields including medicinal chemistry, catalysis as well as a precursor for graphene. One of the key…
We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the…
Results based on {\em ab initio} density functional calculations indicate a general graphitization tendency in ultrathin slabs of cubic diamond, boron nitride, and many other cubic structures including rocksalt. Whereas such compounds often…
We present epitaxial graphene (EG) growth on non-polar a-plane and m-plane 6H-SiC faces where material characterization is compared with that known for EG grown on polar faces. Atomic force microscopy (AFM) surface morphology exhibits…
We theoretically study the Coulomb drag in graphene when there is a temperature difference between the layers. Within the degenerate limit for equal layer densities, we find that this can lead to significant deviations from the usual…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
We report transport and magnetization measurements on graphitic materials that have been hydrogenated after being treated with octane. The temperature-dependent electrical resistivity shows anomalies manifested as re-entrant insulator-metal…
Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many…
The electronic structure of few-layer graphene (FLG) samples with crystalline order was investigated experimentally by infrared absorption spectroscopy for photon energies ranging from 0.2 - 1 eV. Distinct optical conductivity spectra were…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
We present an ab-initio study of electron mobility and electron-phonon coupling in chemically modified graphene, considering fluorinated and hydrogenated graphene at different percentage coverage. Hexagonal Boron Carbon Nitrogen (h-BCN) is…
We predict the existence of an intriguing "disorder by order" phenomenon in graphene transport where higher quality (and thus more ordered) samples, while having higher mobility at high carrier density, will manifest more strongly…
We experimentally investigated the properties of graphite layers produced by an easy and non-conventional method of repeatedly rubbing conventional random stacked graphite bulk against insulating and semiconductor substrates. The patterned…
We report the local atomic and electronic structure of a nitrogen-doped graphite surface by scanning tunnelling microscopy, scanning tunnelling spectroscopy, X-ray photoelectron spectroscopy, and first-principles calculations. The…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…