Abstract
Multiconfigurational self-consistent field (MCSCF) calculations were performed for the Si- and C-terminated SiC (001) surfaces. The structural and electronic properties of the 2X1 dimer on the Si-SiC (001) surface, the 2X1>C=C< dimer, and the 2X2 bridging dimer on the C-SiC (001) surface were investigated using MCSCF-based calculations combined with a molecular mechanics (MM) embedded cluster model (QM/MM model). Benchmark comparisons were also given for MCSCF versus DFT calculations. Since the chemical reactions of SiC (001) with molecular hydrogen are important for a variety of technologies, the hydrogenated SiC (001) surfaces were also characterized using MCSCF calculations.
Original language | English |
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Pages (from-to) | 10318-10324 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 19 |
DOIs | |
Publication status | Published - 2003 Nov 15 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry