相关论文: Vibrational properties of nanographene
Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…
The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
We carried out measurements on nanoelectromechanical systems based on multilayer graphene sheets suspended over trenches in silicon oxide. The motion of the suspended sheets was electrostatically driven at resonance using applied…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
The possibility of designing nanoelectromechanical systems (NEMS) based on relative motion or vibrations of graphene layers is analyzed. Ab initio and empirical calculations of the potential relief of interlayer interaction energy in…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair and zigzag type…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
Both van der Waals corrected density functional theory and classical calculations show that the potential relief of interaction energy between layers of graphite and few-layer graphene can be described by a simple expression containing only…
On-surface synthesis enables the fabrication of graphene nanoribbons (GNRs) with atomic precision, allowing their electronic, optical, and magnetic properties to be tuned by engineering edge structure and width. Progress on the synthesis of…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp3 bonded derivatives of graphene have different phonon dispersion relations and phonon density of states as expected…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic…
We have measured the mechanical properties of few-layer graphene and graphite flakes that are suspended over circular holes. The spatial profile of the flake's spring constant is measured with an atomic force microscope. The bending…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…