Quantum mechanical studies of Si-O and Si-F bonds in molecules and minerals

Tossell, J. A.

doi:10.1007/bf00309804

Cited by 8 publications

(1 citation statement)

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“…Much of the work has been done on molecules (clusters), as summarized by Gibbs (1982). Another comprehensive summary of quantum mechanical studies of Si-O and Si-F bonds in molecules and minerals has been given by Tossell (1987). The most complicated system treated so far from the mineralogical point of view (with the cluster approach) was a model ofdioctahedral smectite (Aronowitz et al 1982), which was designed to study the isomorphous substitution of cations like Na +, K +, Mg 2+, Ca 2+ and FC+/ Fe 3+ for octahedral AP +.…”

Section: Introductionmentioning

confidence: 99%

The Electronic Structure of the Cronstedtite Layer

Benco

Smrčok

1995

Clays and clay miner.

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Abstract--The bonding in a cronstedtite layer was studied using a ninefold ordered supercell band structure calculation. The tight-binding scheme based upon the extended Hiickel method was used to predict the electronic structure. The size of the problem was 162 atoms with 798 valence orbitals. The calculation showed different orbital interactions of oxygen p-orbitals with neighboring atoms with respect to the position in the layer. Substitution of Fe for Si in the terahedra reduced the role of the valence p-orbitals of the central Fe atoms. The d-orbitals of Fe were split in accordance with the rule of t2r splitting. Although the density of states at the Fermi level was high, the partially filled 3d-bands were too narrow to permit normal metallic conduction.

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Section: Introductionmentioning

confidence: 99%