相关论文: Models for Monolayers Adsorbed on a Square Substra…

We study the low temperature properties of a single layer of parahydrogen adsorbed on graphene, by means of Quantum Monte Carlo simulations. The computed phase diagram is very similar to that of helium on the same substrate, featuring…

A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A…

A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains…

We analyze here a model for an adsorbate system composed of many layers by extending a theoretical approach used to describe pattern formation on a monolayer of adsorbates with lateral interactions. The approach shows, in addition to a…

Auger Electron Spectroscopy, Low Energy Electron Diffraction and Scanning Tunneling Microscopy have been used to study the atomic structure of a Zn monolayer deposited on Ag(111) and Ag(110) substrates at room temperature. On both faces,…

Constant pressure Monte Carlo simulations of a coarse grained off-lattice model for monolayers of amphiphilic molecules at the air/water interface are presented. Our study focusses on phase transitions within a monolayer rather than on self…

A monolayer of molecules or quantum dots sandwiched between electrodes can be driven out of equilibrium by the application of a bias voltage between the electrodes. We study charge ordering, i.e., the spontaneous formation of a charge…

In the present work we introduce a generalized lattice-gas model to study the multilayer adsorption of interacting polyatomics on heterogeneous surfaces. Using an approximation in the spirit of the well-known Brunauer--Emmet--Teller (BET)…

In the present work, we discuss the phase structure of bilayer and monolayer phases in the (2+1)-dimensional defect field theory whose gravity dual is obtained by embedding D5/anti-D5 probe flavour branes in the singular conifold. We study…

Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…

We study the equilibrium properties of a lattice-gas model of an $A + B \to 0$ catalytic reaction on a one-dimensional chain in contact with a reservoir for the particles. The particles of species $A$ and $B$ are in thermal contact with…

We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…

We present Monte Carlo simulations of a coarse-grained model for Langmuir monolayers of amphiphile molecules on a polar substrate. The molecules are modelled as chains of Lennard-Jones beads, with one slightly larger end bead confined in a…

Adsorption of dimers is modelled using random sequential adsorption algorithm. The interaction between molecules is given by screened electrostatic potential. The paper focuses on the properties of adsorbed monolayers as well as the…

We consider self-avoiding lattice polygons, in the hypercubic lattice, as a model of a ring polymer adsorbed at a surface and either being desorbed by the action of a force, or pushed towards the surface. We show that, when there is no…

Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…

Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…

We propose a lattice gas model to account for linear chain structures adsorbed on (112) faces of W and Mo. The model includes a dipole-dipole interaction as well as a long-ranged indirect interaction. We have explicitly demonstrated that…

The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…