相关论文: On the Thermal Stability of Graphone
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
In this work we present a fully atomistic reactive (ReaxFF force field) molecular dynamics study of the structural and dynamical aspects of the one-side hydrogenation of graphene membranes, leading to the formation of the so-called graphone…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene…
The enormous stiffness and low density of graphene make it an ideal material for nanoelectromechanical (NEMS) applications. We demonstrate fabrication and electrical readout of monolayer graphene resonators, and test their response to…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
In this work we study thermoelectric properties of graphene nanoribbons with side-attached organic molecules. By adopting a single-band tight binding Hamiltonian and the Green's function formalism, we calculated the transmission and Seebeck…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
We directly image hot spot formation in functioning mono- and bilayer graphene field effect transistors (GFETs) using infrared thermal microscopy. Correlating with an electrical-thermal transport model provides insight into carrier…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
We calculate the thermopower of monolayer graphene in various circumstances. First we show that experiments on the thermopower of graphene can be understood quantitatively with a very simple model of screening in the semiclassical limit. We…
An electrodynamic response of graphene to a strong electromagnetic radiation is considered. A hot electron model (HEM) is introduced and a corresponding system of nonlinear equations is formulated. Solutions of this system are found and…
Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to…
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate…