Chemisorption on a FCC Metal Surface: Electronic Structure of Ordered Overlayers

Chemistry on monolayer metallic films

The chemical behavior of monolayer coverages of one metal on the surface of another, e.g., Ni/W, Fe/W, Pd/W, Cu/Re, Ni/Mo, etc., has recently been shown to be dramatically different from that seen for either of the metallic components separately. These chemical alterations, which modify the chemisorption and catalytic properties of the overlayers, have, in certain cases, been correlated with ch...

Investingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation

This study concerns about quantum chemical modeling behavior of 02 on Cr (100)surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with Cr (100) surface. The chromium metalhas the body-centered cubic structure, and chromium cluster has five Cr ...

Electronic promoters and semiconductor oxidation: Alkali metals on Si(111) surfaces.

We examine the effect of thin (1-2 monolayers) overlayers of the lowelectronegativity Cs and Na metals on the oxidation of Si(111) cleavage surfaces. Synchrotron radiation photoemission studies of oxygen chemisorption as a function of overlayer thickness and oxygen exposure indicate large oxidation promotion effects and the formation of Si-oxide phases where high Si-oxidation states dominate. C...

n-alkyl thiol head-group interactions with the Au„111... surface

State-of-the-art first-principles calculations based on density-functional theory were performed on CH3(CH2)n21S-Au(111) systems. We show that the adsorption site of methylthiolate at a range of coverages on the Au~111! surface is the fcc site, not the hcp site as has been recently reported. Further, we report that increasing alkane chain length enhances the fcc site preference. Study of the el...

CO chemisorption at metal surfaces and overlayers.