Bonding configurations of acetylene adsorbed on the Si(100)-2 x surface predicted by density functional cluster model calculations

X. Lu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

32 Scopus citations

Abstract

We have used the hybrid density functional B3LYP method in combination with cluster surface models to study the adsorption of C2H2 on the Si(100)-2 x 1 surface. Four bonding configurations of C2H2 adsorption on a single Si dimer and on two neighboring dimers have been found. Two bonding configurations with C2H2 di-σ bonds result in high and comparable adsorption energies (> 60 kcal mol-1), whereas the two bonding configurations with C2H2 tetra-σ bonded over two neighboring Si dimers give lower, but substantial, adsorption energies centering around 44 kcal mol- 1. The calculated vibrational frequencies for the bonding configurations with C2H2 di-σ bonded structures are found to be in reasonable agreement with the experimental HREELS spectra reported in the literature (M. Nishijima, J. Yoshinobu, H. Tsuda and M. Onchi, Surf. Sci., 1987, 192, 383; C. Huang, W. Widdra, X. S. Wang and W. H. Weinberg, J. Vac. Sci. Technol. A, 1993, 11, 2250).

Original languageEnglish
Pages (from-to)4213-4217
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume2
Issue number18
DOIs
StatePublished - 15 Sep 2000

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