A computer modeling study of perfect and defective silver(111) surfaces

Article Abstract:

A series of electronic structure calculations, based on the density functional theory within the generalized gradient approximation, of the ideal and three defective (111) surfaces of silver are executed. The perfect surface shows very little atomic relaxation of the surface atoms with respect to the bulk metal, in line with experimental findings, although the electron density is more delocalized along the surface compared to the bulk.

Silver compounds

---

Theoretical study of the electronic structures of HfB(sub 2)(0001)-X (X = Li-Ne) surfaces

Article Abstract:

The electronic structures of HfB(sub 2)(0001)-X (X = Li-Ne) surfaces are calculated with the help of density functional theory and properties such as adsorption sites, adsorption energies and electron densities are obtained. The findings indicate that the quantity of charge for a given adatom is determined by the difference in electronegatively between the adatom and Hf atom and by valence of the adatom.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), All Other Basic Inorganic Chemical Manufacturing, Boron & Compounds, Industrial inorganic chemicals, not elsewhere classified, Hafnium, Boron compounds

---

Combined x-ray absorption spectroscopy and density functional theory examination of ferrocene-labeled peptides

Article Abstract:

A combination of x-ray absorption spectroscopy (XAS) measurements and StoBe density functional theory (DFT) calculations are used to study the electronic structures of the ferrocene-labeled peptides Fc-Pro(sub n-)OBz (n = 1 - 4). Excellent agreement between the measured and the simulated data is observed in all cases, and the origin of all major spectral features is assigned.

Peptides, Chemical properties, Molecular orbitals

Similar abstracts:

• Abstracts: BF3 adsorption on stoichiometric and oxygen-deficient SnO2(110) surfaces. ESR broadening in conducting polypyrrole because of oxygen: application to the study of oxygen adsorption
• Abstracts: Adsorption and reaction of methanol on stoichiometric and defective SrTiO3(100) surfaces. Quantitative analysis of adsorbate induced segregation at bimetallic surfaces: improving the accuracy of medium energy ion scattering results
• Abstracts: Femtosecond studies of electron dynamics at dielectric-metal interfaces. Femtosecond dynamics of electrons photoinjected into organic semiconductors at aromatic-metal interfaces
• Abstracts: Cyclohexanethiol adsorption and reaction on the Ni(111) surface. Toluene formation from coadsorbed methanethiol and benzenethiol on nickel surfaces
• Abstracts: Correlating mechanical strain with low-temperature hydrogenation activity on submonolayer Ni/W (110) surfaces

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.