相关论文: Nuclear quantum effects in graphane

Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…

In graphene, which is an atomic layer of crystalline carbon, two of the distinguishing properties of the material are the charge carriers two-dimensional and relativistic character. The first experimental evidence of the two-dimensional…

To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…

Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…

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…

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…

Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…

Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…

Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…

This paper is devoted to development of perturbation theory for studying the properties of graphene sheet of finite size, at nonzero temperature and chemical potential. The perturbation theory is based on the tight-binding Hamiltonian and…

Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…

Strongly correlated electron liquids which occur in quantizing magnetic fields reveal a cornucopia of fascinating quantum phenomena such as fractionally charged quasiparticles, anyonic statistics, topological order, and many others. Probing…

Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…

We use a quantum-dynamical model to investigate the optical response of graphene under low excitation power. Ultrafast carrier relaxation processes, which play an important role for understanding the optical response of graphene, are…

The dynamics responsible for lifting the degeneracy of the Landau levels in the quantum Hall (QH) effect in graphene is studied by utilizing a low-energy effective model with a contact interaction. A detailed analysis of the solutions of…

A recently proposed step-by-step procedure, to merge the low-energy physics of the $\pi$-bonds electrons of graphene, and quantum field theory on curved spacetimes, is recalled. The last step there is the proposal of an experiment to test a…

Analogue gravitational systems are becoming an increasing popular way of studying the behaviour of quantum systems in curved spacetime. Setups based on ultracold quantum gases in particular, have been recently harnessed to explore the…

Graphene, the first truly two-dimensional (one atom thin) material, possesses strongly nonlinear electrodynamic and optical properties. At low (microwave, terahertz) frequencies this results from the unique electronic property of graphene -…

The NMR relaxation rate and the static spin susceptibility in graphene are studied within a tight-binding description. At half filling, the NMR relaxation rate follows a power law as $T^2$ on the particle-hole symmetric side, while with a…

Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…