Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

The mechanism of thermal destruction of Ir(acac)(CO)(2) as one of the most important MOCVD precursors for Ir coatings deposition was proposed on the footing of the in situ mass spectrometry analysis and quantum chemical modeling. Calculated structural parameters and vibrational spectra of Ir(acac)(CO)(2) molecule were found to be in a fairly good agreement with the experimental data. Ir(acac)(CO)(2) was found to unlikely decompose in the gaseous phase while its adsorption onto the iron surface leads to major structural distortions easing the bond cleavage, molecule decomposition with subsequent formation of iridium films. (C) 2017 Elsevier B.V. All rights reserved.