Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to preexisting edge stress. Using molecular dynamics (MD) simulations, we investigate the freeedge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with hydrogen and reconstructed armchair. The results show that initial edge stress and ene...

We investigate the thermal conductivity in the armchair and zigzag MoS2 nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal conductivity. Particularly, the thermal conductivity for the armchair MoS2 nanoribbon is about 673.6 Wm(-1) K(-1) in the armchair nanoribbon, and 841.1 Wm(-1) K(...

We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the zigzag edge stress is noticeably reduced by spin polarization. Such quantum stress effects in turn manifest in mechanical edge twisting and warping instabilit...

Submitted for the MAR10 Meeting of The American Physical Society Half-metallic Armchair Graphene Nanoribbon FUMIYUKI ISHII, KEISUKE SAWADA, MINEO SAITO, Kanazawa University — Among a variety of applications of graphenes, spintronics applications are considered to be hopeful. For an example, spin transport has been experimentally observed by using graphene layers [1]. There are two types of shap...

A prerequisite for future graphene nanoribbon (GNR) applications is the ability to fine-tune the electronic band gap of GNRs. Such control requires the development of fabrication tools capable of precisely controlling width and edge geometry of GNRs at the atomic scale. Here we report a technique for modifying GNR band gaps via covalent self-assembly of a new species of molecular precursors tha...

The atomic layer deposition (ALD) reaction of Al2O3 at graphene nanoribbon open edges has been studied theoretically by ab initio density functional theory and transition state rate theory. The structures of reactants, adsorption complexes, products, and transition states of the model reactions were optimized at the B3LYP/6311G(d,p) level of theory. The potential energy profiles have revealed t...

We determine the stability, the geometry, the electronic, and magnetic structure of hydrogen-terminated graphene-nanoribbon edges as a function of the hydrogen content of the environment by means of density functional theory. Antiferromagnetic zigzag ribbons are stable only at extremely low ultravacuum pressures. Under more standard conditions, the most stable structures are the mono- and dihyd...

In this paper we propose an analytical method to calculate the band structures of graphene-like nanoribbons of the armchair type with arbitrary line defects or uniaxial strains. The model is based on the tight-binding model and the standing wave assumption for the armchair nanoribbons. It gives accurate band results for large supercell systems. Within this method, we analyze different local sta...

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the j...

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the j...