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Keywords:

  • chemical vapor deposition;
  • density functional calculations;
  • high-temperature chemistry;
  • molecular dynamics;
  • surface chemistry
Thumbnail image of graphical abstract

Rock-and-roll over hot floors: Theoretical modeling of the first activation stages of a Cu complex (see picture) on top of a heated surface (750 K) revealed two mobility regimes, a slow “bump-and-rock” diffusion over the surface and a fast “roll-and-go” motion accompanied by significant temperature-induced bond oscillations. This study enables a deeper insight into “hot” surface molecular activation processes.