相关论文: Cleaning graphene : a first quantum/classical mole…
The edges of graphene nanoribbons (GNRs) have attracted much interest due to their potentially strong influence on GNR electronic and magnetic properties. Here we report the ability to engineer the microscopic edge termination of high…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Graphene is considered to be a promising material for future electronics. The envisaged transistor applications often rely on precision cutting of graphene sheets with nanometer accuracy. In this letter we demonstrate graphene-based quantum…
In this article we perform the quantization of graphene plasmons using both a macroscopic approach based on the classical average electromagnetic energy and a quantum hydrodynamic model, in which graphene charge carriers are modeled as a…
The effect of hydrogenation on the topography and the electronic properties of graphene and graphite surfaces are studied by scanning tunneling microscopy and spectroscopy. The surfaces are chemically modified using Ar/H2 plasma. Analyzing…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
Repulsion of nanoparticles, molecules and atoms from surfaces can have important applications in nanomechanical devices, microfluidics, optical manipulation and atom optics. Here, through the solution of a classical scattering problem, we…
This study reports the successful synthesis of multilayered graphene sheets via microwave atmospheric pressure plasma. This innovative approach streamlines and expedites graphene production and other carbon nanostructures, eliminating the…
Graphene is a rapidly rising star on the horizon of materials science and condensed matter physics. This strictly two-dimensional material exhibits exceptionally high crystal and electronic quality and, despite its short history, has…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
The ultimate aspiration of any detection method is to achieve such a level of sensitivity that individual quanta of a measured value can be resolved. In the case of chemical sensors, the quantum is one atom or molecule. Such resolution has…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
Graphene oxide (GO) raised substantial interest in the last two decades thanks to its unique properties beyond those of pristine graphene, including electronic energy band-gap, hydrophilic behavior and numerous anchoring sites required for…
We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
Hexagonal boron nitride is the only substrate that has so far allowed graphene devices exhibiting micron-scale ballistic transport. Can other atomically flat crystals be used as substrates for making quality graphene heterostructures? Here…