首页 | 本学科首页   官方微博 | 高级检索  
     检索      


D-alaninol adsorption on Cu(100): photoelectron spectroscopy and first-principles calculations
Authors:Gori Paola  Contini Giorgio  Prosperi Tommaso  Catone Daniele  Turchini Stefano  Zema Nicola  Palma Amedeo
Institution:Istituto di Struttura della Materia (CNR-ISM), Via Fosso del Cavaliere 100, 00133 Rome, Italy. paola.gori@ism.cnr.it
Abstract:The adsorption of a single molecule of the D-enantiomer of alaninol (2-amino-1-propanol) on the surface of Cu(100) is investigated through density functional theory calculations. Different possible adsorption sites for D-alaninol are tested, and it is found that the most stable configuration presents both amino and hydroxyl group covalently interacting with "on top" copper atoms. The electronic structure is analyzed in detail and compared with experimental photoelectron spectra. Another adsorption structure in which a dehydrogenation process is assumed to occur on the amino group is analyzed and provides a possible explanation of the valence band electronic structure and of the experimentally observed N 1s core-level shift at full coverage, where a self-assembled ordered chiral monolayer is formed on the copper surface.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号