Adsorption sites and STM images of C2H2 on Si(1 0 0): a first-principles study

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DOIResolve DOI: http://doi.org/10.1016/S0039-6028(00)01076-1
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TypeArticle
Journal titleSurface Science
Volume475
Issue1-3
Pages8388; # of pages: 6
SubjectAlkynes; Chemisorption; Density functional calculations; Silicon; Tunneling
AbstractWe investigate adsorption energetics and scanning tunnelling microscopy (STM) imaging of acetylene on Si(1?0?0)-(2?1) by first principles simulations. The groundstate of chemisorption is the di-[sigma] configuration. We found two adsorption sites: one on top of a single dimer (adsorption energy 2.97 eV), and one bridging the ends of two dimers (2.87 eV). There are also two fourfold bonded configurations. The molecule is either perpendicular (2.00 eV) or parallel (1.20 eV) to adjacent dimers. STM images are simulated with a first principles method based on the Bardeen integral. We show that the molecule is imaged as a depression and confirm that the contour difference in our simulations between reacted and unreacted sites is equal to experimental values.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12339201
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Record identifier685b0e1c-a363-4e46-9bcf-74b4c21faf5e
Record created2009-09-11
Record modified2016-05-09
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