相关论文: Enhancement of chemical activity in corrugated gra…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not…
In many biological systems, the curvature of the surfaces cells live on influence their collective properties. Curvature should likewise influence the behavior of active colloidal particles. We show using molecular simulation of…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Graphene grown by chemical vapor deposition and supported on SiO2 and sapphire substrates was studied following controlled introduction of defects induced by 35 keV carbon ion irradiation. Changes in Raman spectra following fluences ranging…
We have carried out the systematic study of quantum capacitance (C$_Q$) in functionalized graphene. The functionlization of graphene has been done by doping with different aliphatic and aromatic molecules and their radicals. Using density…
We study theoretically the effects of short-range electron-electron interactions on the electronic structure of graphene, in the presence of single substitutional impurities. Our computational approach is based on the $\pi$ orbital…
The recent discovery of fractional quantum Hall states in graphene raises the question of whether the physics of graphene and its bilayer offers any advantages over GaAs-based materials in exploring strongly-correlated states of…
When a bubble of air rises to the top of a highly viscous liquid, it forms a dome-shaped protuberance on the free surface. Unlike a soap bubble, it bursts so slowly as to collapse under its own weight simultaneously, and folds into a…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
Using the density functional theory, we have demonstrated the chemical functionalization of semiconducting graphene nanoribbons (GNRs) with Stone-Wales (SW) defects by carboxyl (COOH) groups. It is found that the geometrical structures and…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
Knowledge of and control over the curvature of ripples in freestanding graphene are desirable for fabricating and designing flexible electronic devices, and recent progress in these pursuits has been achieved using several advanced…
We investigate with Monte Carlo computer simulations the capillary phase behaviour of model colloid-polymer mixtures confined between a flat wall and a corrugated wall. The corrugation is modelled via a sine wave as a function of one of the…
The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…
Recent optical conductivity experiments of doped graphene in the infrared regime reveal a strong background in the energy region between the intra and interband transitions difficult to explain within conventional pictures. We propose a…
Monolayer graphene was deposited on a Si wafer substrate decorated with SiO2 nanoparticles (NPs) and then exposed to aryl radicals that were generated in situ from their diazonium precursors. Using micro-Raman mapping, the aryl radicals…
The effect of contact architecture, graphene defect density and metal-semiconductor work function difference on resistivity of metal-graphene contacts have been investigated. An architecture with metal on the bottom of graphene is found to…