The chemisorption of various atoms (C, N, O, Cl) and molecular fragments (OH, NH, CH, NH2, CH2) on the Ag(111) surface has been studied by employing the embedded cluster and multireference singleand double-excitation configuration interaction (MRD-CI) methods. Ground and excited states of the cluster–adsorbate systems have been computed and molecular orbitals (MOs) as well as electronic charge ...

We have employed a classical molecular dynamics simulation for the direct pick-up reaction of adsorbates by very low energy (1-60 eV) ions scattered at a surface. The system investigated is the reactive ion scattering (RIS) of Cs+ with an adsorbate on a Pt(111) surface. The ion-dipole attraction between the projectile and the physisorbed adsorbate drives the abstraction reaction, in which the i...

The importance of substrate-mediated adsorbate-adsorbate interactions on electronic states has been demonstrated for Au dimers on NiAl(110) with a scanning tunneling microscope and density functional calculations. An unoccupied resonance observed in single Au atoms splits into a doublet in Au dimers. The energy splitting depends inversely on the distance between the two adatoms, revealing the r...

An adsorbate fluid of hard spheres is brought into contact with a semi-infinite porous matrix modeled by immobilized configurations of freely overlapping spheres with a sharp kink one-body density distribution. Comparison of results from a recent density-functional approach to those of our computer simulations yields good agreement for the adsorbate density profile across the matrix surface. We...

An explanation of the relative intensity fluctuations observed in single-molecule Raman experiments is described utilizing both single-molecule tip-enhanced Raman spectroscopy and time-dependent density functional theory calculations. No correlation is observed in mode to mode intensity fluctuations indicating that the changes in mode intensities are completely independent. Theoretical calculat...

The adsorption of CO on the supported gold nanoparticle catalysts Au/TiO2, Au/Fe2O3, and Au/ZrO2 was examined using infrared transmission spectroscopy to quantify the isobaric CO coverage as a function of temperature. The Temkin adsorbate interaction model was then applied to account for the adsorption behavior. To test the general applicability of the Temkin model, this treatment was also appl...

Though the importance of chemisorption at the electrochemical interface is well recognized, an electronic level description for the same still remains in a nascent stage. The present work specifically addresses this problem. An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic...