相关论文: Chemical functionalization of graphene

Among the many interesting features displayed by graphene, one of the most attractive is the simplicity with which its electronic structure can be described. The study of its physical properties is significantly simplified by the linear…

The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…

Hydrazine stands out as the most generally used chemical-reducing agent for reducing graphene oxide. Despite numerous experimental and theoretical investigations into the reduction reaction, the reduction mechanism remains unclear. In this…

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…

In this article, we investigate the temperature and chemical potential dependence of the optical conductivity of graphene, within a field theoretical representation in the continuum approximation, arising from an underlying tight-binding…

The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…

Application of graphene-type materials in electrocatalysis is a topic of growing scientific and technological interest. A tremendous amount of research has been carried out in the field of oxygen electroreduction, particularly with respect…

Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…

Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

Simulation of chemical activity of corrugated graphene within density functional theory predicts an enhancement of its chemical activity if the ratio of height of the corrugation (ripple) to its radius is larger than 0.07. Further growth of…

The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…

Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration…

Graphene is generally considered to be a strong candidate to succeed silicon as an electronic material. However, to date, it actually has not yet demonstrated capabilities that exceed standard semiconducting materials. Currently…

The scientific community has witnessed an exponential increase in the applications of graphene and graphene-based materials in a wide range of fields. For what concerns neuroscience, the interest raised by these materials is two-fold. On…

Carbon nanostructures, such as nanotubes and graphene nanoribbons, exhibit unique electronic and optical properties that make them very promising candidates for terahertz components. However, carbon nanotube and nanoribbon monolithic…

First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…

We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…

A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…

Graphene may be a fascinating material but at this time there exists no experimental or theoretical evidence that it can improve performance of practical nonlinear optical devices.