Band gap variation in Prussian Blue via cation-induced structural distortion

Article Abstract:

The charge-transfer band gap of the iron cyanide framework material Prussian Blue and its dependence on the type and location of the charge-compensating interstitial cations are investigated using periodic density functional calculations. The results of the study supports the possibility of engineering the electronic structure of Prussian Blue type materials through guest-induced host-framework distortion.

Charge transfer, Cyanides

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Interaction of SiO2 with single-walled carbon nanotubes

Article Abstract:

The effects of coating of a single-walled carbon nanotube (SWNT) with a nonbonded layer of silica are examined in a study via a model system, employing fully coordinated silica clusters. Results show that silica can provide a protective bound coating to a single walled nanotube.

Carbon compounds, Nanotubes

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The coordination number of silicon in silicon-oxygen compounds: The special case of 6-fold coordination in thaumasite

Article Abstract:

The calculation results of 6-fold coordination found in silicon, as in the mineral thaumasite showed 6-fold to provide charge comparable to that for stable 4-fold coordinated silicates such as [K.sub.2][Si.sub.2][O.sub.5].

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