Site-Selective Adsorption of C Atoms on Al(111) Surfaces

Adsorption of Si and C Atoms over SiC (111) Surfaces

In this work, using Density Functional, Hartree-Fock and Extended H uckel Theories together with the supercell and cluster model approaches, we present our preliminary results for the simulation of the adsorption of Si and C atoms over the (111) SiC surfaces as well as the torsion of SiC molecules at that surfaces. Our results shown that, before and after the adsorption, the cubic structure ar...

Selective adsorption of lattice peptides on patterned surfaces.

To study the adsorption of individual peptides in implicit solvent, we propose a version of the Wang-Landau Monte Carlo algorithm that uses a single surface, with no need for a confining wall or grafting. Our "wall-free" method is both more efficient than the traditional ones and free of additional assumptions or approximations. We illustrate it by simulating an HP-model lattice peptide on plan...

Selective adsorption of block copolymers on patterned surfaces.

Adsorption of copolymers on patterned surfaces is studied using lattice modeling and multiple Markov chain Monte Carlo methods. The copolymer is composed of alternating blocks of A and B monomers, and the adsorbing surface is composed of alternating square blocks containing C and D sites. Effects of interaction specificity on the adsorbed pattern of the copolymer and the sharpness of the adsorp...

"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces.

Density-functional theory and second order Møller-Plesset perturbation theory calculations indicate that halogen atoms bond preferentially to halide substrate atoms on a series of alkali halide surfaces, rather than to the alkali atoms as might be anticipated. An analysis of the electronic structures in each system reveals that this novel adsorption mode is stabilized by the formation of textbo...

Evidence for a size-selective adsorption mechanism on oxide surfaces: Pd and Au atoms on SiO2/Mo(112).