相关论文: The COMPASS force field: validation for carbon nan…
{\gamma}-graphdiyne is a 2D carbon structure beyond graphene: it is formed by sp and sp2 carbon atoms organized as hexagonal rings connected by linear links, and it is predicted to be a semiconductor. The lateral confinement of…
Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like…
Nanoscale surface forces such as Casimir and the van der Waals forces can have a significant influence on fabrication, handling and assembly processes as well as the performance of micro and nano devices. In this paper, the investigation…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
The thermal properties of graphene-based materials are theoretically investigated. The fourth-nearest neighbor force constant method for phonon properties is used in conjunction with both the Landauer ballistic and the non-equilibrium…
We propose a water-immersed nucleobase-functionalized suspended graphene nanoribbon as an intrinsically selective device for nucleotide detection. The proposed sensing method combines Watson-Crick selective base pairing with graphene's…
The mechanical and electronic properties of a graphene membrane placed on top of a superlattice of nanopillars are investigated. We use molecular dynamics (MD) simulations to access the deformation fields and the tight-binding approaches to…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
Strain-induced pseudo magnetic fields offer the possibility of realizing zero magnetic field Quantum Hall effect in graphene, possibly up to room temperature, representing a promising avenue for lossless charge transport applications.…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed…
There exist three conformers of hydrogenated graphene, referred to as chair-, boat-, or washboard-graphane. These systems have a perfect two-dimensional periodicity mapped onto the graphene scaffold, but they are characterized by a $sp^3$…
We present a study on the uniformity of the pseudomagnetic field in graphene as a function of the relative orientation between the graphene lattice and straining directions. For this, we strained a regular micron-sized graphene hexagon by…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
We provide a theoretical model that describes the dielectric coupling of a 2D layer of graphene, represented by a polarization function in the Random Phase Approximation, and a semi-infinite 3D substrate, represented by a surface response…
Previous Raman measurements on supported graphene under high pressure reported a very different shift rate of in-plane phonon frequency of graphene (16 cm$^{-1}$GPa$^{-1}$) from graphite (4.7 cm$^{-1}$GPa$^{-1}$), implying very different…
Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
Achieving optimal force sensitivity with nanomechanical resonators requires the ability to resolve their thermal vibrations. In two-dimensional resonators, this can be done by measuring the energy they absorb while vibrating in an optical…