相关论文: Covalent functionalization of strained graphene
Defect is no longer deemed an adverse aspect of graphene. Contrarily, it can pave ways of extending applicability of graphene. Here, we discuss the effects of three types of defects on graphene: carbon deficiency, adatom (single Fe) dopant…
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…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Graphene is a very promising material for nanoelectronics applications due to its unique and remarkable electronic and thermal properties. However, when deposited on metallic electrodes the overall thermal conductivity is significantly…
Extensive Langevin dynamics simulations are used to characterize the adsorption transition of a flexible magnetic filament grafted onto an attractive planar surface. Our results identify different structural transitions at different ratios…
Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present…
Flexoelectricity phenomenon is the response of electric polarization to an applied strain gradient and is developed as a consequence of crystal symmetry in all materials. In this study, we show that the presence of strain gradient in…
The effect of external static charging of graphene and its flakes are investigated by using first-principles calculations. While the Fermi level of negatively charged graphene rises and then is quickly pinned by the parabolic, nearly free…
Graphene, a 2-dimensional monolayer form of sp2 hybridizated carbon atoms, is attracting increasing attention due to its unique and superior physicochemical properties. Covalently functionalized graphene layers, with their modifiable…
Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoretical studies, covalent binding between chlorine and carbon…
Biaxial compression of centimetre-scale graphene, freely standing on the surface of water is studied. Within this platform, we report full stress-strain compression of graphene identifying elastic and plastic deformations. The Young's…
Magnetism in single-side hydrogenated (C$_2$H) and fluorinated (C$_2$F) graphene is analyzed in terms of the Heisenberg model with parameters determined from first principles. We predict a frustrated ground state for both systems, which…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of graphene surfaces with the Stone-Wales (SW) defect using Density…
We propose a route to all-graphene integrated electronic devices by exploring the influence of strain on the electronic structure of graphene. We show that strain can be easily tailored to generate electron beam collimation, 1D channels,…
Previous studies indicate that the properties of graphene oxide (GO) can be significantly improved by enhancing its graphitic domain size through thermal diffusion and clustering of functional groups. Remarkably, this transition takes place…
Graphene was deposited on a transparent and flexible substrate and tensile strain up to ~0.8% was loaded by stretching the substrate in one direction. Raman spectra of strained graphene show significant redshifts of 2D and G band (-27.8…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…