相关论文: Molecular Dynamics Analysis of Graphene-Based Nano…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
We present numerical studies of quantum walks on \C60 and related graphene structures, to investigate their transport properties. Also known as a \emph{honeycomb lattice}, the lattice formed by carbon atoms in the graphene phase can be…
We propose a hybrid quantum device based on the graphene Josephson junctions, where the vibrational degrees of freedom of a graphene membrane couple to the superconducting circuits. The flexural mode-controlled tunneling of the Cooper pairs…
The interplay between discrete vibrational and electronic degrees of freedom directly influences the chemical and physical properties of molecular systems. This coupling is typically studied through optical methods such as fluorescence,…
Graphene serves as an ideal platform to investigate the microscopic structure and reaction kinetics at the graphitic electrode interfaces. However, graphene is susceptible to various extrinsic factors, e.g. substrate, causing much confusion…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
The synthesis of single-wall carbon nanotubes (SWCNTs) of desired diameters and chiralities is critical to the design of nanoscale electronic devices with desired properties.1-6 The existing methods are based on self-assembly, 7-16…
Carbon nanotubes and graphene allow fabricating outstanding nanomechanical resonators. They hold promise for various scientific and technological applications, including sensing of mass, force, and charge, as well as the study of quantum…
Fullerene peapods, that is carbon nanotubes encapsulating fullerene molecules, can offer enhanced functionality with respect to empty nanotubes. However, the present incomplete understanding of how a nanotube is affected by entrapped…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
A two-field model provides an unifying framework for elasticity, lattice dynamics and electromechanical coupling in graphene and carbon nanotubes, describes optical phonons, nontrivial acoustic branches, strain-induced gap opening,…
A way to produce new metal-carbon nanoobjects by transformation of a graphene flake with an attached transition metal cluster under electron irradiation is proposed. The transformation process is investigated by molecular dynamics…
We apply our first-principles method to simulate the transient electrical response through carbon nanotube based conductors under time-dependent bias voltages, and report the dynamic conductance for a specific system. We find that the…
The speed of silicon-based transistors has reached an impasse in the recent decade, primarily due to scaling techniques and the short-channel effect. Conversely, graphene (a revolutionary new material possessing an atomic thickness) has…
We investigate the growth of the recently demonstrated composite material composed of vertically aligned carbon nanotubes capped by few graphene layers. We show that the carbon nanotubes grow epitaxially under the few graphene layers. By…
Predictions state that graphene can spontaneously develop magnetism from the Coulomb repulsion of its $\pi$-electrons, but its experimental verification has been a challenge. Here, we report on the observation and manipulation of individual…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Free-standing carbon nanomembranes (CNM) with molecular thickness and macroscopic size are fascinating objects both for fundamental reasons and for applications in nanotechnology. Although being made from simple and identical precursors…