Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface

  • Lee, Myungjin (Department of Chemistry, Sookmyung Women's University) ;
  • Lee, Hangil (Department of Chemistry, Sookmyung Women's University)
  • Received : 2014.07.06
  • Accepted : 2014.08.20
  • Published : 2014.12.20
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Abstract

The most stable adsorption structures and energies of four tautomers of 3-methyl-5-pyrazolone (keto-1, enol-1, keto-2, and enol-2) on Ge(100) surfaces were investigated using density functional theory (DFT) calculations. The enol-1, keto-2, and enol-2 tautomers, but not the keto-1 tautomer, were found to exhibit stable adsorption structures on the Ge(100)-$2{\times}1$ surface. Of these three adsorption structures, that of enol-2 is the most stable.

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References

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