Variation of adsorption geometries by the influence of nucleophilicity among p-CPA, p-TPA, and p-NPA on Ge(1 0 0)

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• 作者：Heeseon Lim ; Sena Yang ; Myungjin Lee ; Sehun Kim ; Hangil Lee
• 刊名：Chemical Physics Letters
• 出版年：2013
• 出版时间：18 July, 2013
• 年：2013
• 卷：578
• 期：Complete
• 页码：162-166
• 全文大小：1081 K

文摘

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.