Interaction of W(CO)6 with SiO2 surfaces: A density functional study

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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The interaction of tungsten hexacarbonyl [W(CO)6] precursor molecules with SiO2 substrates is investigated by means of density functional theory calculations with and without inclusion of long-range van der Waals interactions. We consider two different surface models, a fully hydroxylated and a partially hydroxylated SiO2 surface, corresponding to substrates under different experimental conditions. For the fully hydroxylated surface, we observe only a weak interaction between the precursor molecule and the substrate, with physisorption of W(CO)6. Inclusion of van der Waals corrections results in a stabilization of the molecules on this surface, but does not lead to significant changes in the chemical bonding. In contrast, we find a spontaneous dissociation of the precursor molecule on the partially hydroxylated SiO2 surface, where chemisorption of a W(CO)5 fragment is observed upon removal of one of the CO ligands from the precursor molecule. Irrespective of the hydroxylation, the precursor molecule prefers binding of more than one of its CO ligands. In light of these results, implications for the initial growth stage of tungsten nanodeposits on SiO2 in an electron-beam-induced deposition process are discussed.

Original languageEnglish
Article number205442
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number20
DOIs
Publication statusPublished - Nov 21 2011
Externally publishedYes

Fingerprint

Molecules
Carbon Monoxide
molecules
interactions
Tungsten
tungsten
Substrates
Ligands
inclusions
Hydroxylation
ligands
Physisorption
Chemisorption
chemisorption
Density functional theory
hexacarbonyltungsten
Electron beams
Stabilization
stabilization
fragments

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Interaction of W(CO)6 with SiO2 surfaces : A density functional study. / Muthukumar, Kaliappan; Opahle, Ingo; Shen, Juan; Jeschke, Harald Olaf; Valentí, Roser.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 84, No. 20, 205442, 21.11.2011.

Research output: Contribution to journalArticle

Muthukumar, Kaliappan ; Opahle, Ingo ; Shen, Juan ; Jeschke, Harald Olaf ; Valentí, Roser. / Interaction of W(CO)6 with SiO2 surfaces : A density functional study. In: Physical Review B - Condensed Matter and Materials Physics. 2011 ; Vol. 84, No. 20.
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