Behaviour of molecular precursors for Fe2O3 nanomaterials

What is it about?

Iron oxide-based functional nanostructures are important technological materials that can be obtained with high purity and desired composition and morphology by Chemical Vapor Deposition (CVD). Understanding the decomposition of the molecular precursor and the formation of the new material would further improve the fabrication process. This goal can be achieved by using advanced computational methods. Here, we studied the behaviour of a typical Fe(II) precursor molecule on a model CVD growth surface by first principles molecular dynamics simulations. Beside determining the physisorption geometry, we observed an interesting behaviour of the precursor molecule under high- temperature conditions, which are typically adopted in the deposition experiments.

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Why is it important?

We evidenced a fast rolling motion of the Fe(II) precursor over the heated surface - a behaviour already observed for similar molecules, containing zinc and copper. This motion, induced by the high temperature of the heated surface, significantly perturbed the precursor molecule and suggested that its first fragmentation step should be the loss of the most loosely bound ligand (diamine, in this case). Hence, molecular rolling on the growth surface can explain the deposition behavior of an important class of CVD precursors.

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