MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Atomic and Electronic Structures of Hydrated Polymolybdates by First Principles Calculations
A. TogoI. TanakaK. MuraseT. YamamotoT. SugaE. Matsubara
Author information
JOURNALS FREE ACCESS

2004 Volume 45 Issue 7 Pages 1982-1986

Details
Abstract

First principles calculations of hydrated polymolybdates complexes have been made with an atomic orbital basis molecular orbital method. Hydration effects are taken into account by the conductor-like screening model (COSMO) using dielectric constant of water. Hydrated heptapolymolybdate, Mo7O246−, shows a low symmetry structure, which agrees well to experimental results, i.e., X-ray diffraction of crystalline salts and X-ray absorption fine structure of the hydrated complex. Contrary to that, the hydrated heteropolymolybdate, NiMo6O2410− prefer to exhibit the high symmetry structure. Inspection of the electronic states found that the Ni ion exhibits trivalent state or d 7 configuration in a formal sense. Jahn-Teller distortion around Ni is therefore evident. Such distortion cannot be found in CrMo6O249− or CoMo6O249−.

Information related to the author
© 2004 The Japan Institute of Metals and Materials
Previous article Next article
feedback
Top