相关论文: Models for Monolayers Adsorbed on a Square Substra…
We study the effect of the presence of a regular substrate pattern on the irreversible adsorption of nanosized and colloid particles. Deposition of disks of radius $r_0$ is considered, with the allowed regions for their center attachment at…
We investigate by Molecular Dynamics simulation a system of $N$ particles moving on the surface of a two-dimensional sphere and interacting by a Lennard-Jones potential. We detail the way to account for the changes brought by a nonzero…
Insoluble surfactant monolayers at the air/water interface undergo a phase transition from a high-temperature homogeneous state to a low-temperature demixed state, where dilute and dense phases coexist. Alternatively, the transition from a…
Structure of monolayers built during adsorption process is strongly related to the properties of adsorbed particles. The most important factor is their shape. For example, adsorption of elongated molecules on patterned surfaces may produce…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
Using extensive Monte Carlo simulations, we investigate the surface adsorption of self-avoiding trails on the triangular lattice with two- and three-body on-site monomer-monomer interactions. In the parameter space of two-body, three-body,…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
We investigate 1D aperiodic multilayer microstructures in order to achieve near total absorption in preselected wavelengths in a graphene monolayer. Our structures are designed by a genetic optimization algorithm coupled to a transfer…
Since Br adsorption on Au(100) displays an incommensurate ordered phase, a lattice-gas treatment of the adlayer configurations is not reliable. We therefore use density functional theory slab calculations to determine the parameters…
The phase behaviour and structural properties of a monolayer of hard particles is examined in such a confinement, where the adsorbed particles are constrained to the surface of a narrow hard cylindrical pore. The diameter of the pore is…
The low temperature phase diagram of $^4$He adsorbed on a single graphene sheet is studied by computer simulation of a system comprising nearly thousand helium atoms. In the first layer, two commensurate solid phases are observed, with…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
We demonstrate how self-assembled monolayers of aromatic molecules on copper substrates can be converted into high-quality single-layer graphene using low-energy electron irradiation and subsequent annealing. We characterize this…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
Particles that interact via a square-shoulder potential, consisting of an impenetrable hard core with an adjacent, repulsive, step-like corona, are able to self-organize in a surprisingly rich variety of rather unconventional ordered…
In this paper we have considered a simple lattice gas model of chemisorbed monolayer which allows for the harmonic fluctuations of the bond length between the adsorbate atom and the surface site. The model also involves a short-ranged…
We study the equilibrium properties of a model for a binary mixture of catalytically-reactive monomers adsorbed on a two-dimensional substrate decorated by randomly placed catalytic bonds. The interacting $A$ and $B$ monomer species undergo…
In this work we study the multilayer adsorption of polyatomic species on homogeneous and heterogeneous bivariate surfaces. A new approximate analytic isotherm is obtained and validated by comparing with Monte Carlo simulation. Then, we use…
Effective pair interactions with a soft-repulsive component are a well-known feature of polymer solutions and colloidal suspensions, but they also provide a key to interpret the high-pressure behaviour of simple elements. We have computed…
Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…