Hu X1, Schuster J, Schulz SE, Gessner T.
Phys Chem Chem Phys. 2015 Oct 28;17(40):26892-902. doi: 10.1039/c5cp03707g.Atomistic mechanisms for the atomic layer deposition using the Cu(acac)2 (acac = acetylacetonate) precursor are studied using first-principles calculations and reactive molecular dynamics simulations. The results 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. A sequential dissociation and reduction of the Cu precursor [Cu(acac)2 → Cu(acac) → Cu] are observed. Read More