title: Adsorption of methylamine on Ni 3 Al(111) and NiAl(110)--a high resolution photoelectron spectroscopy and density functional theory study.
abstract: Methylamine adsorption on the ordered Ni(3)Al(111) and NiAl(110) surfaces has been investigated by high resolution photoelectron spectroscopy and density functional theory calculations. Methylamine adsorbs molecularly at both surfaces at low temperature (90 K). The experiments show that methylamine interacts with the surface aluminium atoms on both surfaces, resulting in a positive binding energy shift relative to the Al 2p bulk contributions. A shift towards lower binding energy is also observed on NiAl(110) attributed to first and second layer surface Al atoms not bonded to methylamine. According to total energy calculations methylamine binds through its N atom to Al on-top sites on NiAl(110) while the Ni on-top site is found to be slightly preferred over the Al on-top site on Ni(3)Al(111). Calculated adsorbate induced shifts are, however, in good agreement with the experimental values only when methylamine is situated in the Al on-top site on both surfaces. In both cases, a lone pair bonding mechanism is found.
authors.affiliation: Department of Physics, Norwegian University of Science and Technology, Høgskoleringen 5, NO-7491 Trondheim, Norway.
authors.forename: Ø
authors.initials: Ø
authors.lastname: Borck
authors.forename: I-H
authors.initials: IH
authors.lastname: Svenum
authors.forename: L E
authors.initials: LE
authors.lastname: Walle
authors.forename: T H
authors.initials: TH
authors.lastname: Andersen
authors.forename: K
authors.initials: K
authors.lastname: Schulte
authors.forename: A
authors.initials: A
authors.lastname: Borg
mesh_terms: D000327:Adsorption; D000535:Aluminum / Q000737:chemistry*; D003198:Computer Simulation; D008744:Methylamines / Q000737:chemistry*; D008956:Models, Chemical; D009532:Nickel / Q000737:chemistry*; D056951:Photoelectron Spectroscopy; D011789:Quantum Theory; D012984:Software; D013499:Surface Properties
chemical_list: D008744:Methylamines; D009532:Nickel; C027451:methylamine; D000535:Aluminum