Related papers: Lithium Adsorption on Zigzag Graphene Nanoribbons
Based on ab-initio calculations we discuss Kondo effect due to Co adatom on graphene zigzag nanoribbon. Co atom located at hollow site behaves as spin S = 1/2 impurity with dxz and dyz orbitals contributing to magnetic moment. Dynamical…
According to the tight-binding approximation, we investigate the electronic structures of graphene ribbons with zigzag shaped edges (ZGRs) and armchair shaped edges (AGRs) drawn by the tensile force, and obtain the analytic relations…
In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the…
We investigate localization effects in zigzag graphene nanoribbons with quasiperiodic Fibonacci-type edge extensions, accounting for electron-electron interactions. We employ a tight-binding model that includes first- and…
Using Density Functional Theory (DFT) method we compute linear optical absorption spectra and nonlinear optical susceptibilities of hydrogen passivated armchair and zigzag Phosphorous Nanoribbons (aPNR and zPNR) as well as \alpha-phase…
Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled…
A simple model which combines tight-binding (TB) approximation with parameters derived from first principle calculations is developed for studying the influence of edge passivation and uniaxial strain on electron effective mass of armchair…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of…
Armchair graphene nanoribbons are a highly promising class of semiconductors for all-carbon nanocircuitry. Here, we present a new perspective on their electronic structure from simple model Hamiltonians and $\textit{ab initio}$…
Matrix elements of electron-light interactions for armchair and zigzag graphene nanoribbons are constructed analytically using a tight-binding model. The changes in wavenumber ($\Delta n$) and pseudospin are the necessary elements if we are…
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…
The ab initio band structure of 2D graphene sheet is well reproduced by the third nearest neighbor tight binding model proposed by Reich et al [Phys. Rev. B 66, 035412]. For ribbon structures, the existing sets of tight binding parameters…
Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…
We study the effects of the interaction between electrons and holes on the conductance G of quasi-one-dimensional graphene systems. We first consider as a benchmark the limit in which all interactions are negligible, recovering the…
We describe charging a quantum dot induced electrostatically within a semiconducting graphene nanoribbon by electrons or holes. The applied model is based on a tight-binding approach with the electron-electron interaction introduced by a…
We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS$_{2}$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS$_{2}$…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…