Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: A density functional theory study

Article Abstract:

The chemisorption of alkanethiols on As-rich GaAs (001) surface is investigated using density functional theory calculations in a periodic supercell approach. Small charge transfers between thiolate and surface, strong dependence of total energy on tilt angle and a relatively short S-As bond length have indicated a highly covalent nature of the bonding.

Usage, Density functionals, Density functional theory, Charge transfer, Structure, Atomic properties

---

Ab initio theoretical study of substituted dicarboxylic acids adsorbed on GaAs surfaces: Correlation between microscopic properties and observed electrical behavior

Article Abstract:

Five-substituted tartaric acid derivatives are studied using density functional theory, both isolated and adsorbed onto an oxidized GaAs cluster, to model molecular layers on semiconductor surfaces. A strong binding scheme is found, providing useful insights about the microscopic structure of the molecular layer.

Chemical microscopy

---

Electrostatic polarization is crucial for reproducing pKa shifts of carboxylic residues in Turkey ovomucoid third domain

Article Abstract:

A pKa shifts of carboxyl residues of the turkey ovomucoid third domain (OMTKY3) protein developed by using polarizable force field for proteins and the PBF continuum solvation model is presented.

Analysis, Protein research, Solvation

Similar abstracts:

• Abstracts: Methane activity on Pt and P[t.sub.4]: A density functional theory study. Spectroscopic properties of [Pt2(mu-P2O5H2)4]:(super 4-) a time-dependent density functional theory and conductor-like polarizable continuum model investigation
• Abstracts: Adsorption of associating fluids on solid surfaces: wetting transition from density functional theory. Wetting and electrowetting properties of carbon nanotube templated parylene films
• Abstracts: Adlayer structures of chlorine, bromine, and iodine on Cu(111) electrode in solution: in-situ STM and ex-situ LEED studies
• Abstracts: Surface structure of epitaxial magnetic Fe3O4(001) films: In situ STM and CEMS studies. Molecular orientation and electronic structure of epitaxial bucky ferrocene (Fe(C60(CH3)5)C5H5) thin films
• Abstracts: Friction and adhesion hysteresis of fluorocarbon surfactant monolayer-coated surfaces measured with the surface forces apparatus

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