[bibshow file =js.bib]In a recent paper in Physical chemistry chemical Physis we study the mechanisms for atomic layer deposition using the Cu(acac)2 precursor [bibcite key=hu2015surface]. By first-principles calculations and reactive molecular dynamics simulations we show that Cu(acac)2 chemisorbs on the hollow site of the Cu(110) surface and decomposes easily into a Cu atom and the acac-ligands. We observe a sequential dissociation and reduction of the Cu precursor [Cu(acac)2 → Cu(acac) → Cu] while further decomposition of the acac-ligand is unfavorable on the Cu surface. By comparing the reactivity of different co-reactants toward Cu(acac)2 we could show that atomar hydrogen is more reactive than ozone. Water is even less reactive than ozone.
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