Thermodynamics of Stable and Metastable Cu-O-H Compounds

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.