相关论文: Structure and Dynamics of Boron Nitride Nanoscroll…
By means of ab initio calculations we investigate the possibility of existence of a boron nitride (BN) porous two-dimensional nanosheet which is geometrically similar to the carbon allotrope known as biphenylene carbon. The proposed…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…
Boron, nitrogen and carbon are neighbors in the periodic table and can form strikingly similar twin structures-hexagonal boron nitride (hBN) and graphene-yet nanofluidic experiments demonstrate drastically different water friction on them.…
We report energy estimated to dissociate a C-C bond of a graphene sheet to form nanoribbons of armchair and zigzag configurations using first principles calculations. For the ground state energy calculations, the configurations considered…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
Pattern formation induced by wrinkling is a very common phenomenon exhibited in soft-matter substrates. In all these systems wrinkles develop in presence of compressively stressed thin films lying on compliant substrates. Here we…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
In a non-uniform magnetic field, the droplets of colloids of nickel nanorods and nanoparticles aggregate to form a cusp at the droplet surface not deforming the entire droplet shape. When the field is removed, nanorods diffuse away and cusp…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
Chemical vapor deposited (CVD) graphene is often presented as a scalable solution to graphene device fabrication, but to date such graphene has exhibited lower mobility than that produced by exfoliation. Using a boron nitride underlayer, we…
In the wide world of 2D materials, hexagonal boron nitride (hBN) holds a special place due to its excellent characteristics. In addition to its thermal, chemical and mechanical stability, hBN demonstrates high thermal conductivity, low…
Optically accessible, scalable planar nanofluidic channels are attractive for studying transport and localization under confinement. Two dimensional (2D) materials provide large area, atomically flat interfaces for generating such…