相关论文: Graphene Nanoengineering and the Inverse-Stone-Thr…

In this work, we report for the first time the crucial role of topological anomalies like Stone-Wales (SW) type bond rotations in tuning the optical properties of graphene quantum dots (GQDs). By means of first-principles calculations, we…

In this article, we study zigzag graphene nanoribbons with edges reconstructed with Stone-Wales defects, by means of an empirical (first-neighbor) tight-binding method, with parameters determined by ab-initio calculations of very narrow…

While CNTs are found to have ultra high stiffness and strength, an enormous scatter is also observed in available laboratory results. This paper studies the effects of randomly distributed Stone Wales (SW or 5 7 7 5) defects on the…

Van der Waals heterostructures are constructed by stacking different atomic layers and can inherit many novel electronic and optical properties from the constituting atomic layers. Mechanical stability is of key importance for the high…

We propose here a first-principles, parameter free, real space method for the study of disordered extended defects in solids. We shall illustrate the power of the technique with an application to graphene sheets with randomly placed…

We study the binding of chlorine atoms to carbon nanotubes and graphene at a Stone-Wales defect and to the sidewalls of pristine nanotubes. We show using ab initio thermodynamics that if the environment is chlorine-rich enough, the…

In this paper, we study the conductance of the graphene nanoribbons(GNRs) in the presence of the Stone-Wales(S-W) reconstruction, using the transfer matrix method. The ribbon is connected with semi-infinite quantum wires as the leads. The…

The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic properties of carbon nanothreads under the influence of two…

Using density functional theory and non-equilibrium Greens function technique, we performed theoretical investigations on the structural and transport properties of zigzag silicene nanoribbons with Stone-Wales defect. The calculated…

Graphite occurs in a range of metastable stacking orders characterized by both the number and direction of shifts between adjacent layers by the length of a single carbon-carbon bond. At the extremes are Bernal (or ``ABAB...'') stacking,…

We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are introduced in one of the layers. We compare these results to…

The problem of phonon scattering by strain fields caused by Stone-Wales (SW) defects in graphene is studied in the framework of the deformation potential approach. An explicit form of the phonon mean free path due to phonon-SW scattering is…

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…

We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone-Wales defects in single layer Carbon nanotubes. We have successfully applied this to zigzag and armchair…

The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to…

In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic…

We predict that vertical transport in heterostructures formed by twisted graphene layers can exhibit a unique bistability mechanism. Intrinsically bistable $I$-$V$ characteristics arise from resonant tunneling and interlayer charge…

Stone-Wales transformation is a key mechanism responsible for growth, transformation, and fusion in fullerene, carbon nanotube and other carbon nanostructures. These topological defects also substantially alter the physical and chemical…

We present a new semi-empirical potential for graphene, which includes also an out-of-plane energy term. This novel potential is developed from density functional theory (DFT) calculations for small numbers of atoms, and can be used for…