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The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface
- Lee, Myungjin;
- Lee, Hangil
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2초록
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.
키워드
Tautomerism; 3-Methyl-5-pyrazolone; Density functional theory (DFT) Calculation; Ge(100) surface; DENSITY-FUNCTIONAL THEORY; MULTIFUNCTIONAL GROUPS; BINDING-SPECIFICITY; PERFORMANCE; DERIVATIVES; REACTIVITY; DEPENDENCE; GEOMETRIES; DFT; PH
- 제목
- The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface
- 저자
- Lee, Myungjin; Lee, Hangil
- 발행일
- 2014-12
- 유형
- Article
- 권
- 35
- 호
- 12
- 페이지
- 3567 ~ 3570