Adsorption of Acetylene on Si(100)-(2 × 1)
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
A study of a single acetylene adsorbed onto the Si(100)-(2×1) surface is presented. A MCSCF+MRMP2 wave function is used to study this system, which is shown to be significantly multiconfigurational over large sections of the potential energy surface. The lowest energy isomer is shown to have the acetylene adsorbed directly above a single dimer, di-σ, where the silicon−silicon dimer bond remains intact. These results are compared with those from a previous DFT study.
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Reprinted (adapted) with permission from Journal of Physical Chemistry B 108 (2004): 7820, doi:10.1021/jp0400667. Copyright 2004 American Chemical Society.