This report examines the assembly of chalcogenide organic molecules on various surfaces, focusing on cases when chemisorption is accompanied by carbon-chalcogen atom-bond scission. In the case of alkane and benzyl chalcogenides, this induces formation of a chalcogenized interface layer. This process can occur during the initial stages of adsorption and then, after passivation of the surface, mo...

The electronic properties of chemisorbed systems have been the subject of recent studies 1. In order to understand the complex process of chemisorption, it has been necessary and often desirable to deal with simple models. Using Green's functions coupled with the phase shift technique, Einstein and Schrieffer 2 have studied the adsorption of gas atoms on the (100) surface of tight binding sc cr...

A model of gas–surface reactivity is developed based on the ideas that ~a! adsorbate chemistry is a local phenomenon, ~b! the active system energy of an adsorbed molecule and a few immediately adjacent surface atoms suffices to fix microcanonical rate constants for surface kinetic processes such as desorption and dissociation, and ~c! energy exchange between the local adsorbate–surface complexe...

Further understanding of the chemisorption properties towards CO and H2 on silica-supported Ru nanoparticles is crucial in order to rationalize their high activity towards methanation, Fischer Tropsch and Water Gas Shift reactions. Ru nanoparticles having the same chemisorption properties towards CO and H2 were synthesized on different silica-based supports in order to combine various analytica...

In this article, the dynamic behavior of C28 chemisorption on diamond ~001!-~231! surface was investigated by molecular dynamics simulation. The many-body Brenner potential was employed to describe the interaction between carbon atoms. With the incident energy ranging from 25 to 40 eV, the single C28 was found to have more than 50% of the probability to be chemisorbed on a diamond surface and t...

Gold nanoparticles have been available for many years as a research tool in the life sciences due to their electron density and optical properties. New applications are continually being developed, particularly in nanomedicine. One drawback is the need for an easy, real-time quantitation method for gold nanoparticles so that the effects observed in in vitro cell toxicity assays and cell uptake ...

The adsorption of methanol, formaldehyde and formic acid on the Si(100)-2]1 surface have been investigated by means of Ðrst-principles density functional cluster model calculations and ab initio ONIOM calculations. The dissociative adsorption of methanol on the Si(100) surface takes place readily, giving rise to and 3 SiÈH surface species. The reaction, occurring barrierlessly via a stable chem...

Cross sections for chemisorption of N2 onto Al44(+/-) cluster ions have been measured as a function of relative kinetic energy and the temperature of the metal cluster. There is a kinetic energy threshold for chemisorption, indicating that it is an activated process. The threshold energies are around 3.5 eV when the clusters are in their solid phase and drop to around 2.5 eV when the clusters m...

The interaction of thiol molecules with the Au~111! surface was investigated with state-of-the-art first-principles methods. We report theoretical evidence for the existence of a physisorption precursor to chemisorption, in agreement with experiment. The origins of inconsistency in recent studies regarding the adsorption site, geometry, and energetics of CH3S on the Au~111! surface were also in...

Photoelectron spectroscopy is used to investigate aluminum dideuteride cluster anions, AlnD2- (n=3,6-15), produced by laser vaporization of a pure Al target with a D2-seeded helium carrier gas. Comparison between the well-resolved photoelectron spectra of AlnD2- and Aln- reveals the nature of interactions between D2 and Aln-. Depending on the size of the Aln- clusters and their electronic struc...