Atomic substrates

The isotope independent potential energy surface was evaluated using a mixed quantum mechanics/molecular mechanics (QM/MM) method. The system (N atoms) was partitioned into Nqm quantum mechanical atoms and Nmm classical mechanical atoms. Nqm consisted of the 15 atom substrate (phospho-D-glycerate)... [Pg.380]

Wu and coworkers studied CO adsorption on neutral and charged Au clusters. They found that the charge state influences the geometrical and electronic properties of the adsorption process. The top position is the preferable site for neutral clusters with less than 6 atoms. More recently, Phala and coworkers found that the top site is favored up to a 13 Au atoms substrate, except for 5 atoms, competing with the bridge position. The geometries considered by these authors for more than 6 atoms are extracted from bulk fee gold motifs. [Pg.427]

It would be interesting to extend such studies to other light-atom substrates, such as the metals beryllium and aluminium, and to investigate step effects. Heavier-atom surfaces can also be analyzed in the form of thin films of mono-atomic thickness on a lighter substrate, as has recently been done ... [Pg.33]

In theory, a metal atom-substrate reaction that has a higher activation energy than the polymerization of the metal atoms can be made more competitive in rate if the temperature is raised. This is not always practicable in atom chemistry because of the need to keep the vapor... [Pg.85]

Substituted nitrobenzenes gave similar results on reduction of less than stoichiometric quantities in the absence of added alkali, hydrogen atom-substrate ratios of 3.0 to 4.1 being obtained while cessation of hydrogen absorption occurred at H/Co = 2.0 in all cases. Azoxy and azo compounds were isolated from o-nitrotoluene (H/substrate = 3.9) p-nitrotoluene (H/substrate = 3.2) yielded a mixture of azoxy and hydroxylamine derivatives, the latter believed to be the immediate precursor of the bimolecular product. Reduction of o-nitro-anisole in the presence of added alkali (NaOH, 3.3X cobalt concentration)... [Pg.217]

Muller first noted field desorption for layers of barium on tungsten (1). He concluded correctly that tunneling could hardly be responsible for the ionization of heavy particles and assumed that the potential curve for the ad-atom substrate complex was deformed to the point where activated desorption over the barrier could take place. This view was supported by the fact that he found that the field necessary for the desorption of thorium was quite temperature dependent, changing from the (remarkably low) value of 6.7 X 10 v./cm. at room temperature to 3.5 X 10 v./cm. at 1500°K (1). Similar results were found by him for barium... [Pg.104]

The tilted configuration of butane was not considered in the analysis of the monolayer vibrational spectrum in Sec. II.C.2. Normal mode calculations are now being performed (20) with this orientation to see if the fit to the observed spectrum can be improved. The tilting of the molecule may be related to the inconsistency encountered in the plane-parallel model in which different atom-substrate force constants had to be introduced for the co-planar CH- and CH, hydrogens. In the tilted configuration this bottom layer of hydrogens is split into two separate levels of atoms. This difference in height above the surface may provide a physical basis for two different force constants. [Pg.275]

A LEED pattern is the projection of the reciprocal lattice. The unit cells of molecular adlattices are usually larger than the atomic substrate lattice, which results in smaller reciprocal vectors and smaller distances between the superstructure spots of the reciprocal adlattice. [Pg.218]

Why should the atom-cylinder interaction energy go as the energy of a point particle with a plane With the l-A-size atom, the 50-nm impact parameter, and the l-cm cylinder radius, there is a clean separation of sizes. The atom sees a substrate of infinite radius along the cylinder and effectively infinite radius compared to atom-substrate distance. The interaction is then effectively that of a plane and a point particle. [Pg.20]

The presence of zinc at the catalytic site of liver alcohol dehydrogenase suggests comparison with other zinc-dependent enzymes [164], and three are shown in Fig. 37. The hand and geometry of the zinc environment is invariant with respect to the proton abstractor (L4 and Fig. 37), the zinc atom, substrate site, water position, and protein ligand cluster. Ligand LI is in each case histidine, and the planes of the... [Pg.152]

Table III. XPS Surface Composition, Atom Substrate Cleaning Process...

S mean binding energy of Meads on S step binding energy of Meads at a step atom-substrate binding energy lateral interaction parameter angular frequency, lateral interaction parameter deposition frequency of atoms to a site x dissolution frequency of atoms from a site x phonon frequency area of an adsorption site... [Pg.392]

Chemisorption Pr(l 11) and P/(100). On these surfaces adsorptions of many hydrocarbons have been studied. The general result is that small molecules, with dimensions less than the inter-atom substrate spacing, give ordered structures inter-molecular forces do not seem to be important until, on crowded surfaces, some compression of the two-dimensional net occurs. [Pg.14]

However an entirely different kind of modulation can also acccount for such beams (165, 173, 330). If there is a periodic modulation of the atomic positions, kinematic theory can again explain the forbidden beams. This amounts to saying that the idealized concept of two simple plane nets breaks down. Modulation of atomic position, in principle, can occur parallel to the surface or perpendicular to the surface, and can involve overlayer atoms, substrate atoms, or both. Any such periodic modulation is sufficient. We can illustrate with the structure of Fig. 20 as a starting point. In Fig. 22 below, the overlayer atoms which are linear in Fig. 20 are placed at different heights corresponding to their different location in the substrate potential. [Pg.206]

Hopping As stated in the first article, atom migration takes place by a series of displacements over the minimum in the potential barrier between adjacent binding sites. This simple mechanism explains many of the results for diffusion of various atom/substrate combinations. [Pg.635]

Underpotential deposition Underpotential deposition (upd) occurs when monolayers (or submonolayers) of a metal ad-atom are deposited on a foreign metal substrate at potentials positive of the reversible Nernst potential for bulk deposition [16]. Monolayers will only form when a low work function metal is deposited onto the surface of a higher work function substrate. In this case, the metal ad-atom-substrate bond is greater than the ad-atom-ad-atom bond formed in bulk metal deposition. Upd phenomena have been the subject of extensive work using SPMs and of particular interest is the role of coadsorbed anions on this process, as a function of electrode potential. [Pg.420]

Fig. 9.8 - The formation of an ad-atom by the reduction of a solvated metal ion in solution. The ad-atom may still retain a partial solvation sphere since there can be a dipole associated with the ad-atom/substrate interaction.

There are three PFOM carbons in this region of the Cli spectrum. The contribution of the three PFOM carbons is subtracted from the integrated area of the peaks at lower binding energies to get the contribution to the atomic% substrate from the carbon overcoat in the Cli spectrum. [Pg.64]

The next step is to determine the contribution to the atomic% substrate from the carbon overcoat in the Ols region of the spectrum. The oxygen-to-carbon ratio of the PFOM is (2/12), and the oxygen-to-fluorine ratio is (2/15). Thus, there are two ways to estimate the contribution of the PFOM to the Oli spectrum (1) multiply the Fli percentage by (2/15), and (2) multiply the atomic% of carbon from the PFOM in the Cli spectrum by (2/12), i.e.,... [Pg.64]

The atomic% substrate in the spectrum is then the sum of the substrate portions of the Cl and Ols integrated areas (plus the integrated area of the Si2p spectrum in the case of a non-carbon-overcoated silicon substrate). The ratio of the PFOM film... [Pg.64]

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