Theoretical study and comparison with experiments for atacamite, Cu2Cl(OH)3

Kenji Ueda*, Satoshi Takamizawa, Wasuke Mori, Shigehiro Kubo, Kizashi Yamaguchi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The dependency of the magnetic susceptibility on temperature has elucidated that the mineral atacamite Cu2Cl(OH)3 has the antiferromagnetic property. In order to explain this behavior and the spin arrangement derived from experimental studies, the ab initio UHF MO and UNO CASCI calculations were carried out for the tetranuclear cluster of copper(II), Cu4Cl(OH)3, which is the constitution in the atacamite crystal structure. The results of the CASCI calculations appreciate the relative stabilities among various spin arrangements for the tetranuclear cluster, being consistent with the experiments.

Original languageEnglish
Pages (from-to)33-40
Number of pages8
JournalMolecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
Volume306
DOIs
Publication statusPublished - 1997
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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