相关论文: Nuclear quantum effects in graphane
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separation of small molecules in a gas mixture…
Graphene is one of the most researched two dimensional (2D) material due to its unique combination of mechanical, thermal and electrical properties. Special 2D structure of graphene enables it to exhibit a wide range of peculiar material…
The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…
Graphene is of great scientific interest due to a variety of unique properties such as ballistic transport, spin selectivity, the quantum hall effect, and other quantum properties. Nanopatterning and atomic scale modifications of graphene…
We explore thermodynamics of a quantum membrane, with a particular application to suspended graphene membrane and with a particular focus on the thermal expansion coefficient. We show that an interplay between quantum and classical…
We investigate the thermodynamic properties and the lattice stability of two-dimensional crystalline membranes, such as graphene and related compounds, in the low temperature quantum regime $T\rightarrow0$. A key role is played by the…
The quantum Hall effect is widely used for the investigation of fundamental phenomena, ranging from topological phases to composite fermions. In particular, the discovery of a room temperature resistance quantum in graphene is significant…
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
We study the quantum Hall effect in a monolayer graphene by using an approach based on thermodynamical properties. This can be done by considering a system of Dirac particles in an electromagnetic field and taking into account of the edges…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Heat has always been a killing matter for traditional semiconductor machines. The underlining physical reason is that the intrinsic carrier density of a device made from a traditional semiconductor material increases very fast with a rising…
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the…
Graphene is a novel two-dimensional material with fascinating electrodynamic properties like the ability to support collective electron oscillations (plasmons) accompanied by tight confinement of electromagnetic fields. Our goal is to…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
Symmetry-broken electronic phases support neutral collective excitations. For example, monolayer graphene in the quantum Hall regime hosts a nearly ideal ferromagnetic phase at filling factor $\nu=1$ that spontaneously breaks spin rotation…
The integer quantum Hall states at fillings $\nu = 0$ and $|\nu| = 1$ in monolayer graphene have drawn much attention as they are generated by electron-electron interactions. Here we explore aspects of the $\nu = 0$ and $|\nu| = 1$ quantum…
The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…
Theory of the Casimir effect for a flat graphene layer interacting with a parallel flat material is presented in detail. The high-temperature asymptotics of a free energy in a graphene-metal system coincides with a Drude high-temperature…
In this review, we provide an in-depth description of the physics of monolayer and bilayer graphene from a theorist's perspective. We discuss the physical properties of graphene in an external magnetic field, reflecting the chiral nature of…