相关论文: Vibrational properties of nanographene

Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…

Using a model Hamiltonian approach including electron-electron interactions, we systematically investigate the electronic structure and magnetic properties of chiral graphene nanoribbons. We show that the presence of magnetic edge states is…

Realizing controllable room-temperature ferromagnetism in carbon-based materials is one of recent prospects. The magnetism in graphene nanostructures reported previously is mostly formed near the vacancies, zigzag edges, or impurities by…

The vibrational properties of semiconducting graphene buffer layer epitaxially grown on hexagonal silicon carbide are determined using first-principles calculations on a realistic structural model. Despite the important chemical and…

Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…

We investigate the optical properties of edge-functionalized graphene nanosystems, focusing on the formation of junctions and charge transfer excitons. We consider a class of graphene structures which combine the main electronic features of…

We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several…

Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a…

Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…

Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…

The electronic properties of graphene under any arbitrary uniaxial strain field are obtained by an exact mapping of the corresponding tight-binding Hamiltonian into an effective one-dimensional modulated chain. For a periodic modulation,…

We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

The structural and vibrational properties of phenanthrene are measured at high pressures up to 30.2 GPa by Raman spectroscopy and synchrotron x-ray diffraction techniques. Two phase transitions are observed in raman spectra under pressures…

Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…

Molten metallic nanoparticles have recently been used to construct graphene nanostructures with crystallographic edges. The mechanism by which this happens, however, remains unclear. Here, we present a simple model that explains how a…

Star polymers with magnetically functionalized end groups are presented as a novel polymeric system whose morphology, self-aggregation, and orientation can easily be tuned by exposing these macromolecules simultaneously to an external…

Exact analytic solutions for an electron in graphene interacting with external complex magnetic fields are found. The eigenvalue problem for the non-hermitian Dirac-Weyl Hamiltonian leads to a pair of intertwined Schr{\"o}dinger equations,…

Hamiltonian and eigenstate problem is formulated for a bilayer graphene in terms of Clifford's geometric algebra \textit{Cl}$_{3,1}$. It is shown that such approach allows to perform analytical calculations in a simple way if geometrical…