相关论文: Graphene Metal Adsorption as a Model Chemistry for…

The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…

Experimental realization of efficient graphene-based absorbers is a challenging task due to the low carrier mobility in processed graphene. In this paper, we circumvent this problem by placing uniform graphene sheets on metallic…

Meyer et al (2007) found that free-standing graphene sheets, just one atom thick, display spontaneous ripples. The ripples are of order 2-20 {\AA} high and 20-200 {\AA} wide. The sheets in which they appear are only one atom thick, and…

We develop a theory to model the interaction of graphene substrate with localized plasmon resonances in metallic nanoparticles. The influence of a graphene substrate on the surface plasmon resonances is described using an effective…

Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…

Transfer of graphene, grown by Chemical Vapor Deposition (CVD), to a substrate of choice, typically involves deposition of a polymeric layer (typically, poly(methyl methacrylate, PMMA or polydimethylsiloxane, PDMS). These polymers are quite…

We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…

Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…

We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…

Here we present an angle-resolved photoelectron spectroscopy (ARPES), x-ray absorption spec-troscopy (XAS), and density-functional theory (DFT) investigations of water and ammonia ad-sorption on graphene/Ni(111). Our results on…

Basing on the molecular theory of graphene, the influence of the chemical modification of edge atoms of a graphene sheet is studied in terms of mechanochemical reactions. The mechanical behavior of graphene is shown to be not only highly…

The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…

Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…

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 interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…

We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…

DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene…

The growth of graphene on copper by atmospheric pressure chemical vapor deposition in a system free of pumping equipment is investigated. The emphasis is put on the necessity of hydrogen presence during graphene synthesis and cooling. In…

The intensity as well as position in energy of the absorption lines in the infrared conductivity of graphene, both exhibit features that are directly related to the Dirac nature of its quasiparticles. We show that the evolution of the…

Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…