Physisorption of an organometallic platinum complex on silica. An ab initio study

TL;DR

This study uses ab initio calculations to analyze how a platinum organometallic complex interacts with silica surfaces, revealing the importance of molecular orientation, adsorption site, and van-der-Waals forces for surface stabilization.

Contribution

It provides detailed insights into the physisorption mechanisms of MeCpPtMe3 on silica, highlighting the role of molecular orientation and van-der-Waals interactions, which are crucial for nanostructure growth processes.

Findings

Physisorption depends on molecule orientation and adsorption site.

Van-der-Waals corrections are essential for stabilization.

Most stable configuration involves specific group orientations.

Abstract

The interaction of trimethyl methylcyclopentadienyl platinum (MeCpPtMe3) with a fully hydroxylated SiO2 surface has been explored by means of ab initio calculations. A large slab model cut out from the hydroxylated beta-cristobalite SiO2 (111) surface was chosen to simulate a silica surface. Density functional theory calculations were performed to evaluate the energies of MeCpPtMe3 adsorption to the SiO2 surface. Our results show that the physisorption of the molecule is dependent on both (i) the orientation of the adsorbate and (ii) the adsorption site on the substrate. The most stable configuration was found with the MeCp and Me3 groups of the molecule oriented towards the surface. Finally, we observe that van-der-Waals corrections are crucial for the stabilization of the molecule on the surface. We discuss the relevance of our results for the growth of Pt-based nanostructured materials via deposition processes such as electron beam induced deposition.