TY - JOUR
T1 - Bonding configurations of acetylene adsorbed on the Si(100)-2 x surface predicted by density functional cluster model calculations
AU - Lu, X.
AU - Lin, Ming-Chang
PY - 2000/9/15
Y1 - 2000/9/15
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=0034665191&partnerID=8YFLogxK
U2 - 10.1039/b004666n
DO - 10.1039/b004666n
M3 - Article
AN - SCOPUS:0034665191
SN - 1463-9076
VL - 2
SP - 4213
EP - 4217
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 18
ER -