Variation of adsorption geometries by the influence of nucleophilicity among p-CPA, p-TPA, and p-NPA on Ge(100)
- Authors
- Lim, Heeseon; Yang, Sena; Lee, Myungjin; Kim, Sehun; Lee, Hangil
- Issue Date
- Jul-2013
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- CHEMICAL PHYSICS LETTERS, v.578, pp 162 - 166
- Pages
- 5
- Journal Title
- CHEMICAL PHYSICS LETTERS
- Volume
- 578
- Start Page
- 162
- End Page
- 166
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/11250
- DOI
- 10.1016/j.cplett.2013.06.001
- ISSN
- 0009-2614
1873-4448
- Abstract
- The geometric configurations among phenylalanine derivatives (p-chlorophenylalanine, (p-CPA) thiophenylalanine (p-TPA), and p-nitrophenylalanine (p-NPA)) adsorbed on Ge(1 0 0) surfaces were investigated using density functional theory (DFT) calculations. We focused on describing the role of nucleophilic group (-Cl, -SH, and -NO2) being included in p-CPA, p-TPA, and p-NPA molecules, which can affect the stable adsorption structure energies and geometric configurations when they adsorb on the Ge(1 0 0) surface. We confirmed that geometric differences in the adsorption configurations indicated that their phenyl rings were tilted with respect to the Ge(1 0 0) surface by the effect of nucleophilicity and different sizes among -Cl, -SH and -NO2 groups. (c) 2013 Published by Elsevier B.
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