相关论文: Nuclear quantum effects in graphane

Thermal properties of quantum fields at finite temperature are crucial to understanding strongly interacting matter and recent development in quantum computing has provided an alternative and promising avenue of study. In this work, we…

In this paper, we propose a model to investigate the electron thermionic emission from a single-layer graphene (ignoring the effects of substrate) and to explore its application as the emitter of thermionic energy convertor (TIC). An…

Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the…

Atomically thin graphite, known as graphene, has been a marvel in material science because of its exceptional properties, novel physics and promising applications. Atomically thin diamond, called diamane, has also attracted considerable…

We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…

Porous graphene (PG) is a graphene derivative endowed of nanoporous architectures. This material possesses a particular structure with interconnected networks of high pore volume, producing membranes with a large surface area. Experiments…

Graphene, a monolayer of carbon atoms arranged in a hexagonal pattern, provides a unique two-dimensional (2D) system exhibiting exotic phenomena such as quantum Hall effects, massless Dirac quasiparticle excitations and universal absorption…

We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified…

Room temperature ferromagnetic materials composed only by light elements like carbon, hydrogen and/or nitrogen, so called carbon magnet, are very attractive for creating new material categories both in science and industry. Recently several…

We demonstrate that the plasmonic properties of realistic graphene and graphene-based materials can effectively and accurately be modeled by a novel, fully atomistic, yet classical, approach, named $\omega$FQ. Such model is able to…

Using a combination of ultraviolet-vacuum ultraviolet reflectivity and spectroscopic ellipsometry, we observe a resonant exciton at an unusually high energy of 6.3eV in epitaxial graphene. Surprisingly, the resonant exciton occurs at room…

Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…

In this Letter, we analyze the quantum dynamics of the perceptron model: a particle is constrained on a $N$-dimensional sphere, with $N\to \infty$, and subjected to a set of randomly placed hard-wall potentials. This model has several…

Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force field potential…

The exceptional properties of the two-dimensional material graphene make it attractive for multiple functional applications, whose large-area samples are typically polycrystalline. Here, we study the mechanical properties of graphene in…

Theory of nuclear magnetic resonance (NMR) in graphene is presented. The canonical form of the electron-nucleus hyperfine interaction is strongly modified by the linear electronic dispersion. The NMR shift and spin-lattice relaxation time…

We propose a model based on density functional theory (DFT) and quantum electrodynamics (QED) to study the dynamical characteristics of graphene quantum dots (GQDs). We assume the GQD edges are saturated with hydrogen atoms, effectively…

In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…