Polyoxometalates and metal hydroxo clusters exist in a vast array of structural forms under aqueous conditions, and some of these clusters have recently been used in sustainable techniques for making metal oxide thin films. However, little is understood about the formation processes from monomers to clusters and from clusters to thin films. Additionally, it is very difficult to probe these processes through experimental techniques alone. We have used computations to determine the likely pathways through which these clusters form and deposit into films. Dynamic simulations were performed on Group V polyoxometalates to determine these mechanisms. Group V polyoxometalates are a cluster family to start with because the films formed from these clusters are of particular interest for applications in electronics. Additionally, as compared to metal hydroxo clusters, these clusters have a relatively uncomplicated and well-defined protonation state, which reduces the complexity of the required simulation. With proper understanding of cluster mechanisms, new clusters could be synthesized leading to higher quality films and devices.

Computational study of polyoxometalate formation mechanisms

249th National Meeting (2015)

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