Ab initio 2-D periodic Hartree-Fock study of Fe-substituted lizardite 1T -a simplified cronstedtite model

Authors
Scholtzova, E Smrcok, L Tunega, D Nagy, LT
Citation
E. Scholtzova et al., Ab initio 2-D periodic Hartree-Fock study of Fe-substituted lizardite 1T -a simplified cronstedtite model, PHYS CHEM M, 27(10), 2000, pp. 741-746
Citations number
18
Categorie Soggetti
Earth Sciences
Journal title
PHYSICS AND CHEMISTRY OF MINERALS
ISSN journal
03421791 → ACNP
Volume
27
Issue
10
Year of publication
2000
Pages
741 - 746
Database
ISI
SICI code
0342-1791(200012)27:10<741:AI2PHS>2.0.ZU;2-B
Abstract
A 2-D periodic ab initio Hartree-Fock LCAO study was performed on Fe-substi tuted 1:1 sheet silicate, lizardite. The atomic orbitals were described by large-core pseudopotentials (Fe atoms) and a sp basis set (the other atoms) . Calculated atomic charges and the results of bond population analysis ind icate that the Fe-O bond was as ionic as the Mg-O. This hypothesis was supp orted by calculated density of states and electron density maps. Increasing Fe for Mg substitution changed the shape of projected density of states (P DOS) of O(p) orbitals.