• chemical vapor deposition;
  • density functional theory;
  • molecular dynamics;
  • surface chemistry;
  • transition metal oxides

Integrated analyses on a series of β-diketonate-diamine transition metal complexes (M = Fe, Co, Cu, Zn) highlight the metal center influence on molecular physico-chemical properties and provide understanding of the favorable behavior of these compounds as precursors in the chemical vapor deposition (CVD) growth of metal/metal oxide nanomaterials. The Zn complex, which shows the most symmetric coordination environment in the gas phase, is activated in contact with the heated CVD growth surface model. First-principles simulations evidenced surface-induced rolling motion of the Zn precursor in the 363–750 K range, suggesting the relevance of vibrationally excited molecular rolling as activation pathway in high temperature surface chemistry.

Molecular properties (left) and hot-surface behavior (right) of the Zn(hfa)2TMEDA CVD precursor. pssa201330085-gra-0001