Design of TTF-based phosphazenes combining a good electron-donor capacity and possible inclusion adduct formation

Article Abstract:

The molecular structures and electronic properties of a series of tetrathiafulvalene (TTF)-like fragments containing systems are investigated by using theoretical methodologies based on density functional theory and ab initio approach. A number of cyclophosphazene-containing compounds are predicted to show the 'paddle wheel' shape responsible for inclusion adducts formation, making these compounds potential compounds for organic superconductors with the ease of modulating their conducting properties by intercalation of suitable acceptors.

Analysis, Usage, Molecular structure, Density functionals, Density functional theory, Electron donor-acceptor complexes, Atomic properties

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"CH"/N substituted mer-Gaq3 and mer-Alq3 derivatives: An effective approach for the tuning of emitting color

Article Abstract:

Equilibrium geometry configuration of the 'CH'/N substituted Alq3 and Gaq3 derivatives are calculated by density functional theory. It is shown that the change of 'CH'/N substituted position on 8-hydroxyquinoline ligand is a powerful approach for the tuning of emitting color.

Electric properties, Quinoline

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Thickness-dependent phase transition of [[Al.sub.x][Ga.sub.1-x]N] thin films on strain GaN

Article Abstract:

A report is presented on an investigation of phase transition of [[Al.sub.x][Ga.sub.1-x]N] thin films on GaN made by employing first principles calculations. The roles of the Al-N bond and the near-neighbour interactions in the structural transitions are discussed.

Aluminum Compounds, Structure

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