First-principle band structure calculations of tris(8-hydroxyquinolinato)aluminum

Article Abstract:

The first-principle band-structure calculations were carried out using density functional theory to understand carrier transport properties of tris(8-hydroxyquinolinato)aluminum (Alq(sub 3)). From the calculated bandwidths of the frontier bands as well as the effective masses of the electron and the hole, it can be concluded that the unoccupied frontier bands have broader bandwidths and narrower band gaps than those for the occupied bands.

Aluminum, Aluminum (Metal), Bandwidth, Bandwidth technology, Density functionals, Density functional theory, Structure, Chemical properties, Bandwidth allocation

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Assignment of the [Q.sub.y] absorption spectrum of photosystem-I from Thermosynechococcus elongates based on CAM-B3LYP calculations at the PW91-optimized protein structure

Article Abstract:

The [Q.sub.y] absorption of photosystem-I from Thermosynecochoccus elongatus is measured by using the CAM-B3LYP density functional and INDO methods. The results are shown to be a realistic first-principles prediction of the absorption band that has identified the nature of the red-shifted chlorophylls as well as the energies of the reaction-center chlorophylls and the exciton couplings acting between them.

Proteins, Protein structure, Exciton theory, Excitons, Synechococcus elongatus

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Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance

Article Abstract:

The transport behavior of a prototype of a molecular device is investigated. The intermolecular interaction and molecule electrode coupling effects are analyzed in detail, through which one gain insight into the complexities within a molecular device such as intermolecular charge transport contributions and the imperfect molecule-electrode contact.

Intermolecular forces, Electrodes

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