ISSN:
1432-2021
Keywords:
Key words Ab initio
;
Periodic HF
;
Layer silicates
;
Lizardite
;
Cronstedtite
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Abstract A 2-D periodic ab initio Hartree–Fock LCAO study was performed on Fe-substituted 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 indicate that the Fe-O bond was as ionic as the Mg-O. This hypothesis was supported by calculated density of states and electron density maps. Increasing Fe for Mg substitution changed the shape of projected density of states (PDOS) of O(p) orbitals.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002690000107
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