Thermodynamics of stable and metastable Cu-O-H compounds
2011 (English)Conference paper (Refereed)
We apply density functional perturbation theory together with experimental studies in order to investigate the structure and physical properties of possible stable and metastable copper(I) compounds with oxygen and hydrogen. Copper(I) hydride, CuH, is found to be a metastable phase which decomposes at ambient conditions and exhibiting a semiconducting gap in the electronic spectrum. The calculated structure and phonon spectra are found to be in good agreement with experimental data. The phonon spectra of a novel metastable phase, copper(I) hydroxide, are also determined.
Place, publisher, year, edition, pages
2011. Vol. 172-174, no Pt. 2, Solid-Solid Phase Transformation in Inorganic Materials, 973-978 p.
, Solid State Phenomena, ISSN 1012-0394
cuprous oxide, structure, physical properties, ab initio calculations
Condensed Matter Physics Physical Chemistry
IdentifiersURN: urn:nbn:se:kth:diva-78455DOI: 10.4028/www.scientific.net/SSP.172-174.973ISI: 000303359700151ScopusID: 2-s2.0-79960929955OAI: oai:DiVA.org:kth-78455DiVA: diva2:495749
International Conference on Solid-Solid Phase Transformations in Inorganic Materials (PTM 2010)
QC 201202102012-02-092012-02-082012-08-30Bibliographically approved