Computational study of the Zr 4+ tetranuclear polymer, [Zr 4(OH) 8(H 2O) 16] 8+

Niny Rao, Marian N. Holerca, Michael L. Klein, Vojislava Pophristic

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

The Zr 4+ tetramer, [Zr 4(OH) 8(H 2O) 16] 8+, is thought to be the major component of the Zr 4+ polymer system in aqueous solution, present as a dominant ionic cluster species compared to other Zr 4+ clusters under various experimental conditions. Despite widespread applications of zirconium, the structure and dynamics of the tetramer in aqueous solution are not well understood. We conducted a combination of ab initio molecular dynamics and quantum mechanical studies in the gas phase and aqueous solution and related our results to the available experimental data to provide atom-level information on the behavior of this species in aqueous solution. Our simulations indicate that the tetramer structure is stable on the picosecond time scale in an aqueous environment and that it is of a planar form, comprising eight-coordinated Zr 4+ ions with an antiprism/ irregular dodecahedron ligand arrangement. In combination with our studies of Zr 4+ dimer and trimer clusters, our results provide detailed geometrical information on structural motifs for building zirconium polymers and suggest a possible polymerization path.

Original languageEnglish (US)
Pages (from-to)11395-11399
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number45
DOIs
StatePublished - Nov 15 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Computational study of the Zr 4+ tetranuclear polymer, [Zr 4(OH) 8(H 2O) 16] 8+'. Together they form a unique fingerprint.

Cite this