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Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (S1): 424.

• Chemistry in Surface Science • Previous Articles     Next Articles

Adsorption of Methanol, Formaldehyde and Formic Acid on the Si(100)-2×1 Surface:A Theoretical Study

LU Xin1,2, ZHANG Qian-Er2, LIN M.C.1   

  1. 1. Cherry L. Emerson Center for Scientific Computation & Department of Chemistry, Emory University, Atlanta, GA 30322, USA;
    2. State Key Laboratory for Physical Chemistry of Solid Surfaces & Department of Chemistry, Xiamen University, Xiamen 361005
  • Online:2000-12-31 Published:2000-12-31

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Abstract:

Small organic molecules on Si surface serve model systems in studies of the process of SiC, SiO and thin diamond films formation on the surfaces. We have applied the hybrid density functional B3LYP method in conjunction with cluster model approach and the ONIOM method1 to the study of methanol, formaldehyde and formic acid adsorption on the Si(100)-2×l surface.

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