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


Vol. 35,  No. 12, pp. 3567-3570, Dec.  2014
10.5012/bkcs.2014.35.12.3567


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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 × 1 surface. Of these three adsorption structures, that of enol-2 is the most stable.

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  Cite this article

[IEEE Style]

M. Lee and H. Lee, "The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface," Bulletin of the Korean Chemical Society, vol. 35, no. 12, pp. 3567-3570, 2014. DOI: 10.5012/bkcs.2014.35.12.3567.

[ACM Style]

Myungjin Lee and Hangil Lee. 2014. The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface. Bulletin of the Korean Chemical Society, 35, 12, (2014), 3567-3570. DOI: 10.5012/bkcs.2014.35.12.3567.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949