Related papers: He-4 monolayer on Graphene: a Quantum Monte Carlo …
We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a triangular…
We discuss the Monte Carlo method of simulating lattice field theories as a means of studying the low-energy effective theory of graphene. We also report on simulational results obtained using the Metropolis and Hybrid Monte Carlo methods…
We present the results of molecular dynamics (MD) studies of hexane physisorbed onto graphite for eight coverages in the range $0.875 \le \rho \le 1.05$ (in units of monolayers). At low temperatures the adsorbate molecules form a uniaxially…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
We present diffusion Monte Carlo (DMC) results on a new metastable, superfluid phase above the crystal ground state in two-dimensional 4He at densities > 0.065 1/A^2. The state is anisotropic with hexatic orbital order. This implies that…
The possible superfluid transition of supercooled liquid parahydrogen is investigated by quantum Monte Carlo simulations. The cooling protocol adopted here allows for the investigation of a fluid phase down to a temperature T=0.25 K. No…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
Using high temperature annealing conditions with a graphite cap covering the C-face of an 8deg off-axis 4H-SiC sample, large and homogeneous single epitaxial graphene layers have been grown. Raman spectroscopy shows evidence of the almost…
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or…
The ground-state properties of two-dimensional liquid $^4$He at zero temperature are studied by means of a quadratic diffusion Monte Carlo method. As interatomic potential we use a revised version of the HFDHE2 Aziz potential which is…
We study numerically a monodisperse model of interacting classical particles predicted to exhibit a static liquid-glass transition. Using a dynamical Monte Carlo method we show that the model does not freeze into a glassy phase at low…
Superconductivity in single-layer graphene has attracted considerable interest. Here, using the determinant quantum Monte Carlo method, we study transitions of superconductivity and magnetism in a monolayer graphene with a special periodic…
We discuss Molecular Dynamics (MD) computer simulations of tetracosane (C24H50) monolayer physisorbed onto a graphite surface. The alkane molecules are simulated with explicit hydrogens, and the graphite substrate is represented as an…
In this work we demonstrate the synthesis of millimetre-sized single-crystals of graphene, achievable in a commercially-available cold-wall CVD reactor, and several different approaches to transfer it from the growth substrate to a target…
The adoption of graphene in electronics, optoelectronics and photonics is hindered by the difficulty in obtaining high quality material on technologically-relevant substrates, over wafer-scale sizes and with metal contamination levels…
We have studied the possible existence of a supersolid phase of a two-dimensional dipolar crystal using quantum Monte Carlo methods at zero temperature. Our results show that the commensurate solid is not a supersolid in the thermodynamic…
Path Integral Monte Carlo calculations of the superfluid density throughout ^4He droplets doped with linear impurities (HCN)_n are presented. After deriving a local estimator for the superfluid density distribution, we find a decreased…
The superfluid transition of $^3$He-$^4$He mixture films adsorbed on alumina powder is studied, with a $^4$He superfluid coverage near one layer. With up to 1.3 layers of $^3$He added, the transition becomes strongly broadened, indicating a…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
We study different solid phases of Helium-four, by means of Path Integral Monte Carlo simulations based on a recently developed "worm" algorithm. Our study includes simulations that start off from a high-T gas phase, which is then…