相关论文: Saddles, Twists, and Curls: Shape Transitions in F…

Morphology mediates the interplay between the structure and electronic transport in atomically thin nanoribbons such as graphene as the relaxation of edge stresses occurs preferentially via out-of-plane deflections. In the case of…

How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in studying the combined effects due to the finite-size confinement, the edge-dependent…

Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…

Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation…

It is now possible to produce graphene nanoribbons (GNRs) with atomically defined widths. GNRs offer many opportunities for electronic devices and composites, if it is possible to establish the link between edge structure and…

We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…

Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…

We study the electronic structure of chiral and achiral graphene nanoribbons with symmetric edges, including curvature and spin-orbit effects. Curved ribbons show spin-split bands, whereas flat ribbons present spin-degenerate bands. We show…

Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…

The common sense regarding twisting or untwisting a ribbon is that it requires the application of an external rotation to happen. However, at nanoscale, the application of precise amounts of rotation on a nanoribbon is not a trivial task.…

Graphene nanoribbons' electronic transport properties strongly depend on the type of edge, armchair, zigzag or other, and on edge functionalization that can be used for band-gap engineering. For only partly hydrogenated edges interesting…

In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…

Carbon nanoribbons (CNRs) are graphene (planar) structures with large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i. e., carbon nanoscrolls (CNSs) with large aspect ratio. In…

The geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. Cases of compressive stress along the longer axis of a…

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…

First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…

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…

A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…

Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of…

Atomistic simulations are used to study the bending of rectangular graphene nano ribbons subjected to axial stress both for free boundary and supported boundary conditions. The shape of the deformations of the buckled graphene nano ribbons,…