相关论文: Metal adsorbate interactions and the convergence o…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
The electronic and vibrational density of states of a semiconducting carbon nanotube in a crossed junction was investigated by elastic and inelastic scanning tunneling spectroscopy. The strong radial compression of the nanotube at the…
Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO2. Their exposure to a flux of small size-selected silver nanoparticles has revealed remarkably selective adhesion: the…
Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is…
The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction…
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)…
The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory. A delicate interplay between long-range interactions and local…
Impurities are unavoidable during the preparation of graphene samples and play an important role in graphene's electronic properties when they are adsorbed on graphene surface. In this work, we study the electronic structures and transport…
We model optical absorption of monolayer and bilayer graphene on hexagonal boron nitride for the case of closely-aligned crystal lattices. We show that perturbations with different spatial symmetry can lead to similar absorption spectra. We…
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…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm 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…
We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag…
Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in ferromagnetism. In contrast to total and partial…
The honeycomb carbon structure of graphene and nanotubes has a dynamics which can give rise to a spectrum. This can be excited via the interaction with an external electromagnetic field. In this work, non-linear waves on graphene and…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
The widespread application of metal additive manufacturing (AM) is limited by the ability to control the complex interactions between the energy source and the feedstock material. Here we develop a generalizable process to introduce…
Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in…