相关论文: The nature and strength of inter-layer binding in …
Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical property of bulk graphite. We re-examine the data analysis and…
Despite interlayer binding energy is one of the most important material properties for graphite, there is still lacking report on its direct experimental determination. In this paper, we present a novel experimental method to directly…
We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA- and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom,…
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…
Layered materials have huge potential in various applications due to their extraordinary properties. To determine the interlayer interaction (or equivalently the layer spacing under different perturbations) is of critical importance. In…
Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der Waals forces which help bind the layers. Recently,…
Using the classical molecular dynamics and the semiempirical Brenner's potential, we theoretically study the interlayer sigma bond formation, as cooperative and nonlinear phenomena induced by visible light excitations of a graphite crystal.…
Reported values (0.2 MPa ~ 7.0 GPa) of the interlayer shear strength (ISS) of graphite are very dispersed. The main challenge to obtain a reliable value of ISS is the lack of precise experimental methods. Here we present a novel…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
The interlayer energy of the twisting bilayer graphene is investigated by the molecular mechanics method using both the registry-dependent potential and the Lennard-Jones potential. Both potentials show that the interlayer energy is…
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…
Using low-energy electron microscopy, we image in real time the intercalation of a cobalt monolayer between graphene and the (111) surface of iridium. Our measurements reveal that the edges of a graphene flake represent an energy barrier to…
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride,…
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the…
In twisted bilayer graphene, a unified understanding of the mechanisms governing temperature-dependent electronic spectra and thermodynamic properties remains controversial despite extensive theoretical efforts. Here, we present a…
The experimental knowledge on interlayer potential of graphenites is summarized and compared with computational results based on phenomenological models. Besides Lennard-Jones approximation, the Mie potential is discussed, Kolmogorov-Crespy…
We report studies of the magnetospectroscopy of graphite into a new regime of high energies and ultra-high magnetic fields which allows us to perform the first spectroscopic studies of the interlayer split off bands, $E_{1}$ and $E_{2}$.…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…