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Adsorption of methylamine on Ni3Al(111) and NiAl(110)-a high resolution photoelectron spectroscopy and density functional theory study

Borck, O.; Svenum, I-H; Walle, L. E.; Andersen, T. H.; Schulte, Karina LU and Borg, A. (2010) In Journal of Physics: Condensed Matter1990-01-01+01:00 22(39).
Abstract
Methylamine adsorption on the ordered Ni3Al(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... (More)
Methylamine adsorption on the ordered Ni3Al(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 Ni3Al(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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physics: Condensed Matter1990-01-01+01:00
volume
22
issue
39
publisher
IOP Publishing
external identifiers
  • wos:000281958500006
  • scopus:77957223894
ISSN
1361-648X
DOI
10.1088/0953-8984/22/39/395004
language
English
LU publication?
yes
id
e2aa3e96-3707-4dd9-a299-f9b5b3c468cd (old id 1695891)
date added to LUP
2010-10-25 14:54:42
date last changed
2018-05-29 10:22:23
@article{e2aa3e96-3707-4dd9-a299-f9b5b3c468cd,
  abstract     = {Methylamine adsorption on the ordered Ni3Al(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 Ni3Al(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.},
  author       = {Borck, O. and Svenum, I-H and Walle, L. E. and Andersen, T. H. and Schulte, Karina and Borg, A.},
  issn         = {1361-648X},
  language     = {eng},
  number       = {39},
  publisher    = {IOP Publishing},
  series       = {Journal of Physics: Condensed Matter1990-01-01+01:00},
  title        = {Adsorption of methylamine on Ni3Al(111) and NiAl(110)-a high resolution photoelectron spectroscopy and density functional theory study},
  url          = {http://dx.doi.org/10.1088/0953-8984/22/39/395004},
  volume       = {22},
  year         = {2010},
}