Electronic structure of metal/molecule/metal junctions: A density functional theory study of the influence of the molecular terminal group

Article Abstract:

A study on density functional theory calculations of the electronic structure of Au(III)/molecule/Au(III) junctions in which thiol molecules are chemically bound at one end to a good electrode, while the other end has a separation of a few to several angstroms from a second gold electrode is illustrated. Diphenylthiol molecules with various terminal endgroups as well as mixed aromatic aliphatic molecules consisting of one phenyl ring and one alkane chain is considered.

Gold Compounds, Usage, Electric properties, Density functionals, Density functional theory, Electron configuration

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Mechanism of oligomerization reactions of silica

Article Abstract:

Quantum chemical techniques are used to study the mechanism of the oligomerization reaction of silica, the initial step of silica formation. It is found that the differences in activation energies are related to the details in intra- and intermolecular hydrogen bonding of the oligomeric complexes.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Silicon Dioxide, Silica, Quantum chemistry, Oligomers, Report

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