相关论文: Water on hexagonal boron nitride from diffusion Mo…
The dispersion of nitride and carbide ceramic particles in water is difficult, due to the absence of hydroxyl groups on their surface. Boron nitride is not an exception and despite its numerous applications, no effective dispersant has been…
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 interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield…
Despite essentially identical crystallography and equilibrium structuring of water, nanoscopic channels composed of hexagonal boron nitride and graphite exhibit an order-of-magnitude difference in fluid slip. We investigate this difference…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…
Scalar-relativistic DFT-GGA has been used to study adsorption of water in molecular and dissociative configurations on delta-Plutonium (111) surface. In molecular state, water is physisorbed in an almost flat-lying orientation at a one-fold…
Electron energy loss spectra have been measured on hexagonal boron nitride single crystals employing a novel electron energy loss spectroscopic set-up composed by an electron microscope equipped with a monochromator and an in-column filter.…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
Electrostatic interactions in nanoscale systems can influence the heat transfer mechanism and interfacial properties. This study uses molecular dynamics simulations to investigate the impact of various electrostatic interactions on the…
Excitonic effects play a particularly important role in the optoelectronic behavior of two-dimensional (2D) semiconductors. To facilitate the interpretation of experimental photoabsorption and photoluminescence spectra we provide…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…
Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstrate wide variability in other more approximate electronic…