D-Alaninol Adsorption on Cu(100): Photoelectron Spectroscopy and First-Principles Calculations
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- 作者：Paola Gori ; Giorgio Contini ; Tommaso Prosperi ; Daniele Catone ; Stefano Turchini ; Nicola Zema ; Amedeo Palma
- 刊名：Journal of Physical Chemistry B
- 出版年：2008
- 出版时间：April 3, 2008
- 年：2008
- 卷：112
- 期：13
- 页码：3963 - 3970
- 全文大小：469K
- 年卷期：v.112,no.13(April 3, 2008)
- ISSN：1520-5207
文摘
The adsorption of a single molecule of the D-enantiomer of alaninol (2-amino-1-propanol) on the surface ofCu(100) is investigated through density functional theory calculations. Different possible adsorption sites forD-alaninol are tested, and it is found that the most stable configuration presents both amino and hydroxylgroup covalently interacting with "on top" copper atoms. The electronic structure is analyzed in detail andcompared with experimental photoelectron spectra. Another adsorption structure in which a dehydrogenationprocess is assumed to occur on the amino group is analyzed and provides a possible explanation of the valenceband electronic structure and of the experimentally observed N 1s core-level shift at full coverage, where aself-assembled ordered chiral monolayer is formed on the copper surface.