THEORETICAL-STUDY OF THE INTERCALATION OF COBALTOCENE IN METAL CHALCOGENIDES

Authors
IBARZ A RUIZ E ALVAREZ S
Citation
A. Ibarz et al., THEORETICAL-STUDY OF THE INTERCALATION OF COBALTOCENE IN METAL CHALCOGENIDES, Journal of materials chemistry (Print), 8(8), 1998, pp. 1893-1900
Citations number
46
Categorie Soggetti
Chemistry Physical","Material Science
Journal title
Journal of materials chemistry (Print) → ACNP
ISSN journal
09599428
Volume
8
Issue
8
Year of publication
1998
Pages
1893 - 1900
Database
ISI
SICI code
0959-9428(1998)8:8<1893:TOTIOC>2.0.ZU;2-7
Abstract
An electronic band structure study of the intercalation of cobaltocene in SnS2 and SnSe2 is presented. The preferred position and orientatio n of the cobaltocene molecules within the host lattices is inferred fr om a study of the potential energy surfaces, and the orbital interacti ons that determine the structural preference are analyzed by means of the crystal orbital displacement (COD) functions.