Related papers: On the Thermal Stability of Graphone
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Graphene is a quantum spin Hall insulator with a 45 $\mu$eV wide non-trivial topological gap induced by the intrinsic spin-orbit coupling. Even though this zero-field spin splitting is weak, it makes graphene an attractive candidate for…
Molecular dynamics simulations are utilized to study the microwave heating of methane hydrate by the five-body rotation coordinate system with the TIP5P-Ewald model. The structure I of methane hydrate is constructed, and the ice and free…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
Here we present graphene-based nanoelectromechanical switch with the vertical carbon nanotube electrode via classical molecular dynamics simulations. The carbon nanotube is grown in the center of the square hole and the graphene covers on…
The heat transport in heavy-doped n-GaAs has been investigated at temperatures T=300 K and 77 K using the irradiation of the metal-semiconductor contact by modulated CO_{2}-laser radiation. It is shown this approach giving an opportunity to…
This is a theoretical study of electron transport in gated bilayer graphene - a novel semiconducting material with a tunable band gap. It is shown that the which-layer pseudospin coherence enhances the subgap conductivity and facilitates…
In this research, the ambient cured one part alkali activated material (AAM) containing graphene nanoplatelets (GNPs), fly ash, slag and silica fume has been investigated after high temperature exposure to 200 to 800oC. Their compressive…
The conduction of a single-wall carbon nanotube depends on the pitch. If there are an integral number of carbon hexagons per pitch, then the system is periodic along the tube axis and allows "holes" (, and not "electrons",) to move inside…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
Self-heating is a severe problem for high-power microelectronic devices. Graphene and few-layer graphene have attracted tremendous attention for heat removal thanks to their extraordinarily high in-plane thermal conductivity. However, this…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
Graphene hosts a unique electron system in which electron-phonon scattering is extremely weak but electron-electron collisions are sufficiently frequent to provide local equilibrium above liquid nitrogen temperature. Under these conditions,…
Symmetry-broken electronic phases support neutral collective excitations. For example, monolayer graphene in the quantum Hall regime hosts a nearly ideal ferromagnetic phase at filling factor $\nu=1$ that spontaneously breaks spin rotation…
We investigate the temporal dynamics of Doppler cooling of an initially hot single trapped atom in the weak binding regime using a semiclassical approach. We develop an analytical model for the simplest case of a single vibrational mode for…
We use suspended graphene electromechanical resonators to study the variation of resonant frequency as a function of temperature. Measuring the change in frequency resulting from a change in tension, from 300 K to 30 K, allows us to extract…
We study the infrared dynamics of low-energy atoms interacting with a sample of suspended graphene at finite temperature. The dynamics exhibits severe infrared divergences order by order in perturbation theory as a result of the singular…