Variation of adsorption geometries by the influence of nucleophilicity among p-CPA, p-TPA, and p-NPA on Ge(100)

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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.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2013-07
Language
English
Article Type
Article
Keywords

SELF-ASSEMBLED MONOLAYERS; ELECTRONIC-STRUCTURE; ORGANIC-REACTIONS; SURFACE; PASSIVATION; PRINCIPLES; POTENTIALS; CHEMISTRY; INDEX; X-1

Citation

CHEMICAL PHYSICS LETTERS, v.578, pp.162 - 166

ISSN
0009-2614
DOI
10.1016/j.cplett.2013.06.001
URI
http://hdl.handle.net/10203/175571
Appears in Collection
CH-Journal Papers(저널논문)
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