Related papers: Graphane Nanoribbons: A Theoretical Study
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding…
We extensively characterize the electronic structure of ultra-narrow graphene nanoribbons (GNRs) with armchair edges and zig-zag termini that have 5 carbon atoms across their width (5-AGNRs), as synthesised on Au(111). Scanning tunnelling…
In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial…
Zigzag nanoribbons of monolayer graphene-like two-dimensional materials host spontaneous edge magnetism at the zigzag terminations, whose configuration controls the band gap. In this article, the edge magnetism of zigzag nanoribbons of…
Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…
A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of…
We study the effects of uniaxial strains on the transport properties of the graphene nanoribbons(GNRs) connected with two metallic leads in heterojunctions, using the transfer matrix method. Two typical GNRs with zigzag and armchair…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…
We consider a single layer graphene nanoribbon with armchair edges in a longitudinally constant external potential and point out that its transport properties can be described by means of an effective non-Hermitian Hamiltonian. We show that…
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…
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen…
Graphene as a one-atom-thick platform for infrared metamaterial plays an important role in optical science and engineering. Here we study the unique properties of some plasmonic waveguides based on graphene nano-ribbon. It is found that a…
We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of…
The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on…
Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to…
Using a first principles density functional electronic structure method, we study the energy gaps and magnetism in bilayer graphene nanoribbons as a function of the ribbon width and the strength of an external electric field between the…
Among their amazing properties, graphene and related low-dimensional materials show quantized charge-density fluctuations--known as plasmons--when exposed to photons or electrons of suitable energies. Graphene nanoribbons offer an enhanced…