Related papers: Liquid and solid phases of 3He on graphite
We demonstrate the temperature-mediated and completely reversible process of desorption-readsorption of water on a few layers of epitaxial graphene on a 4H-SiC(0001) substrate. We show that under ambient conditions water forms solid…
Multicanonical ensemble sampling simulations have been performed to calculate the phase diagram of a Lennard-Jones fluid embedded in a fractal random matrix generated through diffusion limited cluster aggregation. The study of the system at…
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…
Recent experiments have detected 4He supersolidity, but the observed transition is rather unusual. In this paper, we describe a supersolid as a normal lattice suffused by a Bose gas. With this approach, we can explain the central aspects of…
In this letter, we study the stability of the domain model for lithium intercalated graphite in stages III and II by means of Density Functional Theory and Kinetic Lattice Monte Carlo simulations. We find that the domain model is either…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
The low-temperature properties of one and two layers of parahydrogen adsorbed on graphite are investigated theoretically through Quantum Monte Carlo simulations. We adopt a microscopic model that explicitly includes the corrugation of the…
The recent experimental observation of step-like structure in the superfluid density of $^{4}$He films on graphite is interpreted in terms of passage close to Mott insulating lobes in the Bose--Hubbard model. Plateaus develop in the…
This study deals with a simple pure fluid whose temperature is slightly below its critical temperature and whose density is nearly critical, so that the gas and liquid phases coexist. Under equilibrium conditions, such a liquid completely…
Using Monte Carlo simulation, Van Duijneveldt and Lekkerkerker [Phys. Rev. Lett. 71, 4264 (1993)] found gas-liquid-solid behaviour in a simple two-dimensional lattice model with two types of hard particles. The same model is studied here by…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
The phase diagram of a simple model with two patches of type A and ten patches of type B (2A10B) on the face centred cubic lattice has been calculated by simulations and theory. Assuming that there is no interaction between the B patches…
It has been suggested that anisotropic quasiparticle scattering will stabilize anisotropic phases of superfluid $^3$He contained within highly porous silica aerogel. For example, global anisotropy introduced via uniaxial compression of…
We present a theoretical study of the phase diagram and the structure of a fluid adsorbed in high-porosity aerogels by means of an integral-equation approach combined with the replica formalism. To simulate a realistic gel environment, we…
We have used quantum evaporation to investigate the two-dimensional fermion system that forms at the free surface of (initially isotopically pure) 4He when small quantities of 3He are added to it. By measuring the first-arrival times of the…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Since the discovery of graphene oxide (GO), the most accessible of the precursors of graphene, this material has been widely studied for applications in science and technology. In this work, we describe a procedure to obtain GO dispersions…
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…
The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…