Applying two-dimensional monolayer materials in nanoelectronics and spintronics is hindered by a lack of ordered and separately distributed spin structures. We investigate the electronic and magnetic properties of one-dimensional zigzag and armchair 3d transition metal (TM) nanowires on graphyne (GY), using density functional theory plus Hubbard U (DFT + U). The 3d TM nanowires are formed on gr...

The fundamental question of how chirality affects the electronic coupling of a nanotube to metal contacts is important for tile application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes as nanowires, by modeling the metal-nanotube interfacc. More specifically, we show that as a function of coupling strength, the total electron transmission ...

We study the electronic correlation effects in armchair graphene nanoribbons that have been recently proposed to be the building blocks of spin qubits. The armchair edges give rise to peculiar quantum interferences and lead to quenched kinetic energy of the itinerant carriers at appropriate doping level. This is a beautiful one-dimensional analogy of the Landaulevel formation in two dimensions ...

Using ab initio calculation coupled with the bond-order-length-strength (BOLS) approximation, we investigate the configurations and electronic properties of (α, β)-graphyne nanoribbons (GYNRs) with armchair (AGYNRs) and zigzag (ZGYNRs) edges. Our investigation shows that the armchair-edged β-GYNRs and all α-GYNRs are semiconductors with suitable band-gaps, and that their band-gaps increase as t...

We theoretically study the magnetoresistance of single wall carbon nanotubes (SWCNTs) in the ballistic transport regime, using a standard tight-binding approach. The main attention is directed to spin-polarized electrical transport in the presence of either axial or perpendicular magnetic field. The method takes into account both Zeeman splitting as well as size and chirality effects. These fac...

This paper discusses several important issues in a molecular dynamics simulation for analysing carbon nanotubes and their mechanical properties. In particular, the paper addresses the problems in selecting appropriate inter-atomic potentials, number of thermostat atoms, thermostat techniques, time and displacement steps and number of relaxation steps to reach the dynamic equilibrium. Based on t...

The creation of magnetic storage devices by decoration of a graphene sheet by magnetic transition-metal adatoms, utilizing the high in-plane versus out-of-plane magnetic anisotropy energy (MAE), has recently been proposed. This concept is extended in our density-functional-based modeling study by incorporating the influence of the graphene edge on the MAE. We consider triangular graphene flakes...

Spin polarized density functional theory has been used to investigate the structural stability and electronic properties of extrinsic and intrinsic defects in boron nitride nanotubes. Carbon substitutional defects under nitrogen rich and boron-rich growth conditions have the lowest heats of formation compared to boron and nitrogen antisites. Creating a defect reduces the band gap of the nanotub...

We have used high-resolution transmission electron microscopy to resolve the @0001# projected basal plane structure and chirality relationships in boron nitride nanotubes. Evidence for tube growth along both ^101̄0& and ^112̄0& is found. Our results suggest that the ^112̄0& ~armchair! tubes form first. Subsequent growth can take the form of a ^101̄0& ~zig-zag! tube or additional armchair tubes. In ...

A new type of quantum interference device based on a graphene nanoring in which all edges are of the same type is studied theoretically. The superposition of the electron wavefunction propagating from the source to the drain along the two arms of the nanoring gives rise to interesting interference effects. We show that a side-gate voltage applied across the ring allows for control of the interf...