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

초록

The most stable adsorption structures and energies of four tautomers of 3-methyl-5-pyrazolone (keto-1, enol-1, keto-2, and eno1-2) on Ge(100) surfaces were investigated using density functional theory (DFT) calculations. The enol-1, keto-2, and eno1-2 tautomers, but not the keto-1 tautomer, were found to exhibit stable adsorption structures on the Ge(100)-2 x 1 surface. Of these three adsorption structures, that of eno1-2 is the most stable.

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