Isotherm equation is one of the important scientific bases for adsorbent selection. There are different isotherms that do not account for an adsorbate, different chemisorption geometries on the nanoporous surface. It is interesting to introduce a general isotherm, which considers different chemisorption geometries of an adsorbate on nanoporous surfaces. In this study, an isotherm for non-dissoci...

We perform classical molecular dynamics simulation to investigate the mechanisms underpinning the unresolved, experimentally observed temperature-dependent scaling transition in the quality factors of graphene nanomechanical resonators (GNMRs). Our simulations reveal that the mechanism underlying this temperature scaling phenomenon is the out-of-plane migration of adsorbates on GNMRs. Specifica...

Ultrafast two-photon photoemission has been used to study electron solvation at two-dimensional metal/polar-adsorbate interfaces. The molecular motion that causes the excess electron solvation is manifested as a dynamic shift in the electronic energy. Although the initially excited electron is delocalized in the plane of the interface, interactions with the adsorbate can lead to its localizatio...

The time-dependent, mean-field Newns-Anderson model for a spin-polarized adsorbate approaching a metallic surface is solved in the wide-band limit. Equations for the time evolution of the electronic structure of the adsorbate-metal system are derived and the spectrum of electronic excitations is found. The behavior of the model is demonstrated for a set of physically reasonable parameters.

We have developed a “two-site” lattice gas model which provides a theoretical framework for understanding adsorption equilibrium in systems for which the potential energy surface is inherently heterogeneous in terms of both adsorbate-adsorbate and adsorbate-potential energy surface interactions and also entropic factors associated with the existence of two types of sites. Utilizing this general...

If crystal structures can be viewed as repositories of information, then crystal surfaces offer a pathway by which this information can be used to grow new structures through the process of epitaxy. The information transfer process is one of self-organization, and the kinetic and energetic factors influencing this are complex. They include the relative strengths of the adsorbate-adsorbate and a...

The diffusion and low vibrational motions of adsorbates on surfaces can be well described by a purely stochastic model, the so-called interacting single adsorbate model, for low-moderate coverages (theta < or approximately equal to 0.12). Within this model, the effects of thermal surface phonons and adsorbate-adsorbate collisions are accounted for by two uncorrelated noise functions, which aris...

The systematic investigation of the hysteresis phenomena in finite-sized slitlike nanopores via the Aranovich-Donohue (AD) lattice density functional theory (LDFT) is presented. The new reliable quantitative modeling of the adsorption and desorption branch of the hysteresis loop, through the formation and movement of the curved meniscus, is formulated. As a result, we find that our proposal, wh...

The activated surface diffusion of interacting adsorbates is described in terms of the so-called interacting single adsorbate approximation, which is applied to the diffusion of Na atoms on Cu 001 for coverages up to 20% in quasielastic He atom scattering experiments. This approximation essentially consists of solving the standard Langevin equation with two noise sources and frictions: a Gaussi...

We combine scanning tunneling microscopy (STM) measurements with ab initio calculations to study the self-assembly of long chain alkanes and related alcohol and carboxylic acid molecules on graphite. For each system, we identify the optimum adsorption geometry and explain the energetic origin of the domain formation observed in the STM images. Our results for the hierarchy of adsorbate-adsorbat...