Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces

Karen Johnston*, Risto M. Nieminen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

20 Citations (Scopus)
15 Downloads (Pure)

Abstract

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak.

Original languageEnglish
Article number085402
Pages (from-to)1-8
JournalPhysical Review B
Volume76
Issue number8
DOIs
Publication statusPublished - 2 Aug 2007
MoE publication typeA1 Journal article-refereed

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