Related papers: Tuneable molecular doping of corrugated graphene

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…

Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…

We present a tight binding theory of the Dirac point resonances due to adsorbed atoms and molecules on an infinite 2D graphene sheet based on the standard tight binding model of the graphene p-band electronic structure and the extended…

Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…

Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…

We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…

First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

Recently, an experimental study developed an efficient way to obtain sulfur-doped gamma-graphdiyne. This study has shown that this new material could have promising applications in lithium-ion batteries, but the complete understanding of…

For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…

Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…

Graphene nanostructures that support surface plasmons have been utilized to create a variety of dynamically tunable light modulators, motivated by theoretical predictions of the potential for unity absorption in resonantly-excited monolayer…

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…

The electronic bound states and resonances in the vicinity of the Dirac point energy due to the adsorption of calcium dimers on a suspended graphene monolayer are explored theoretically using density functional theory (DFT) and an improved…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…

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…

Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…