Physisorption of an organometallic platinum complex on silica

An ab initio study

Juan Shen, Kaliappan Muthukumar, Harald Olaf Jeschke, Roser Valentí

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The interaction of trimethyl methylcyclopentadienyl platinum (MeCpPtMe 3) with a fully hydroxylated SiO 2 surface has been explored by means of ab initio calculations. A large slab model (3 × 3 × 4 supercell) cut out from the hydroxylated β-cristobalite SiO 2 (111) surface was chosen to simulate a silica surface. Density functional theory calculations were performed to evaluate the energies of MeCpPtMe 3 adsorption to the SiO 2 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 Me 3 groups of the molecule oriented toward the surface. Finally, we observe that van derWaals 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.

Original languageEnglish
Article number073040
JournalNew Journal of Physics
Volume14
DOIs
Publication statusPublished - Jul 2012
Externally publishedYes

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platinum
silicon dioxide
molecules
adsorption
trucks
slabs
stabilization
electron beams
density functional theory
configurations
interactions
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Physisorption of an organometallic platinum complex on silica : An ab initio study. / Shen, Juan; Muthukumar, Kaliappan; Jeschke, Harald Olaf; Valentí, Roser.

In: New Journal of Physics, Vol. 14, 073040, 07.2012.

Research output: Contribution to journalArticle

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