Electronic structure of host lattices for intercalation compounds: SnS{sub 2}, SnSe{sub 2}, ZrS{sub 2}, and TaS{sub 2}

Journal Article · Sun Nov 01 04:00:00 EST 1998 · Chemistry of Materials

DOI:https://doi.org/10.1021/cm980704w· OSTI ID:316243

Alvarez, S ^[1]

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1. Univ. de Barcelona (Spain). Dept. de Quimica Inorganica

A theoretical study is presented on the electronic structure of some two-dimensional metal chalcogenides that are of great interest as host lattices for the intercalation of metallocenes. The periodic Hartree-Fock calculations with a posteriori correction for the correlation energy were carried out for the layer structures of SnS{sub 2}, SnSe{sub 2}, ZrS{sub 2}, and TaS{sub 2}. The band dispersion diagrams, density of states plots, and electron density maps are reported. The crystal structures were optimized, and the interlayer interaction energies and the energy gained upon reduction of the host lattices in the model ionic intercalation compound Li(MX{sub 2}){sub 4} were calculated. Comparison of the reduction energies with the oxidation energies of the metallocene molecules suggests that guest-to-host electron transfer is important in determining the stability of the intercalation compounds.

• OSTI ID: 316243
• Journal Information: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 11 Vol. 10; ISSN CMATEX; ISSN 0897-4756
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CLATHRATES
CRYSTAL STRUCTURE
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
LITHIUM COMPOUNDS
MATRIX MATERIALS
TANTALUM SULFIDES
TIN SELENIDES
TIN SULFIDES
ZIRCONIUM SULFIDES