相关论文: Vibrational properties of nanographene
In this chapter, semi-analytical models for the calculation of the quantum capacitance of both monolayer and bilayer graphene and its nanoribbons, are presented. Since electron-hole puddles are experimental facts in all graphene samples,…
We analyze the elastic properties, structural effects, and low-energy physics of a sheared nanoribbon placed on top of graphene, which creates a gradually changing moire pattern. By means of a classical elastic model we derive the strains…
Graphene nanoribbons (GNRs) make up an extremely interesting class of materials. On the one hand GNRs share many of the superlative properties of graphene, while on the other hand they display an exceptional degree of tunability of their…
The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene M\"obius strips (GMS) are systematically investigated using first-principles density functional calculations. The…
We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of…
The bottom-up fabrication graphene nanoribbons (GNRs) has opened new opportunities to specifically control their electronic and optical properties by precisely controlling their atomic structure. Here, we address excitations in GNRs with…
The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been…
The electric-field effect on the electronic and magnetic properties of triangular and hexagonal graphene quantum rings with zigzag edge termination is investigated by means of the single-band tight-binding Hamiltonian and the mean-field…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
Quantum-dot states in graphene nanoribbons (GNR) were calculated using density-functional theory, considering the effect of the electric field of gate electrodes. The field is parallel to the GNR plane and was generated by an inhomogeneous…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
The current-voltage (I-V) characteristics of armchair graphene nanoribbons under a local uniaxial tension are investigated by using first principles quantum transport calculations. It is shown that for a given value of bias-voltage, the…
We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum…
Membranes of suspended two-dimensional materials show a large variability in mechanical properties, in part due to static and dynamic wrinkles. As a consequence, experiments typically show a multitude of nanomechanical resonance peaks,…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Studies of the mechanical properties of single-walled carbon nanotubes are hindered by the availability only of ensembles of tubes with a range of diameters. Tunable Raman excitation spectroscopy picks out identifiable tubes. Under high…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
The motion of atoms is at the heart of any chemical or structural transformation in molecules and materials. Upon activation of this motion by an external source, several (usually many) vibrational modes can be coherently coupled, thus…