相关论文: Novel First-Principles Insights into Graphene Fluo…

Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…

Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…

The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…

The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…

Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely fully fluorinated chair conformation, is found to display crucial features, such as high mechanical…

Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…

We investigate the prospect of using a two-dimensional material, fluorographene, to mimic light-harvesting function of natural photosynthetic antennae. We show by quantum chemical calculations that isles of graphene in a fluorographene…

Graphene Oxide and reduced Graphene Oxide are intriguing materials for photonics and electronic devices both for intrinsic characteristics and as precursors for the synthesis of graphene. Whatever the application and the engineering…

Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…

Graphene is an intriguing material with properties that are distinct from those of other graphitic systems. The first samples of pristine graphene were obtained by peeling off and epitaxial growth. Recently, the chemical reduction of…

Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…

We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded…

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…

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…

Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…

The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…

Graphene has attracted much attention due to its interesting properties and potential applications. Chemical exfoliation methods have been developed to make graphene recently, aimed at large-scale assembly and applications such as…

Using ab initio methods we have investigated the fluorination of graphene and find that different stoichiometric phases can be formed without a nucleation barrier, with the complete "2D-Teflon" CF phase being thermodynamically most stable.…

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…

Graphene's fluorescence quenching is studied as a function of distance. Transverse decay channels, full retardation and graphene-field coupling to all orders are included, extending previous instantaneous results. For neutral graphene, a…