Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001)
SCIE
SCOPUS
- Title
- Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001)
- Authors
- Cho, JH; Kim, KS; Morikawa, Y
- Date Issued
- 2006-01-14
- Publisher
- AMER INST PHYSICS
- Abstract
- The adsorption of acetylene, ethylene, and benzene on the Si(001) and Ge(001) surfaces is investigated by first-principles density-functional calculations within the generalized-gradient approximation. We find that the adsorption energies of the three hydrocarbons containing a triple bond, a double bond, and a pi-conjugated aromatic ring decrease as the sequence of C2H2 > C2H4 > C6H6. We also find that the bondings of acetylene, ethylene, and benzene to Ge(001) are much weaker than those to Si(001). As a result, benzene is weakly bound to Ge(001) while it is chemisorbed on Si(001), consistent with temperature-programed desorption data. (c) 2006 American Institute of Physics.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/10811
- DOI
- 10.1063/1.2151176
- ISSN
- 0021-9606
- Article Type
- Article
- Citation
- JOURNAL OF CHEMICAL PHYSICS, vol. 124, no. 2, 2006-01-14
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