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Hydrogen-bond induced surface core-level shift in pyridine carboxylic acids

O'Shea, J. N.; Luo, Y.; Schnadt, J. LU ; Patthey, L.; Hillesheimer, H.; Krempasky, J.; Nordlund, D.; Nagasono, M.; Brühwiler, P. A. and Mårtensson, N. (2001) In Surface Science 486(3). p.157-166
Abstract

Intermolecular hydrogen bonding in thick films of pyridine carboxylic acids (isonicotinic, picolinic and bi-isonicotinic acid) evaporated onto rutile TiO2(1 1 0) has been investigated with X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. These molecules are shown to be strongly H-bonded in the condensed phase, and a surface core-level shift is observed due to the presence of non-H-bonded nitrogen atoms in the surface layer. Density functional theory calculations are used to relate the experimental data to the proposed bonding configurations based on the surface termination of the known equilibrium solid-state structure. A kinetic barrier, attributed to the high degree of molecular orientation required for... (More)

Intermolecular hydrogen bonding in thick films of pyridine carboxylic acids (isonicotinic, picolinic and bi-isonicotinic acid) evaporated onto rutile TiO2(1 1 0) has been investigated with X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. These molecules are shown to be strongly H-bonded in the condensed phase, and a surface core-level shift is observed due to the presence of non-H-bonded nitrogen atoms in the surface layer. Density functional theory calculations are used to relate the experimental data to the proposed bonding configurations based on the surface termination of the known equilibrium solid-state structure. A kinetic barrier, attributed to the high degree of molecular orientation required for the formation of extended H-bonding networks, has also been investigated.

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author
publishing date
type
Contribution to journal
publication status
published
keywords
Carboxylic acid, Density functional calculations, Synchrotron radiation photoelectron spectroscopy, X-ray absorption spectroscopy
in
Surface Science
volume
486
issue
3
pages
10 pages
publisher
Elsevier
external identifiers
  • scopus:0035838290
ISSN
0039-6028
DOI
10.1016/S0039-6028(01)01058-5
language
English
LU publication?
no
id
ab0764f4-c09c-41e1-831d-32fb729e97ff
date added to LUP
2018-08-07 22:18:45
date last changed
2018-10-04 13:40:03
@article{ab0764f4-c09c-41e1-831d-32fb729e97ff,
  abstract     = {<p>Intermolecular hydrogen bonding in thick films of pyridine carboxylic acids (isonicotinic, picolinic and bi-isonicotinic acid) evaporated onto rutile TiO<sub>2</sub>(1 1 0) has been investigated with X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. These molecules are shown to be strongly H-bonded in the condensed phase, and a surface core-level shift is observed due to the presence of non-H-bonded nitrogen atoms in the surface layer. Density functional theory calculations are used to relate the experimental data to the proposed bonding configurations based on the surface termination of the known equilibrium solid-state structure. A kinetic barrier, attributed to the high degree of molecular orientation required for the formation of extended H-bonding networks, has also been investigated.</p>},
  author       = {O'Shea, J. N. and Luo, Y. and Schnadt, J. and Patthey, L. and Hillesheimer, H. and Krempasky, J. and Nordlund, D. and Nagasono, M. and Brühwiler, P. A. and Mårtensson, N.},
  issn         = {0039-6028},
  keyword      = {Carboxylic acid,Density functional calculations,Synchrotron radiation photoelectron spectroscopy,X-ray absorption spectroscopy},
  language     = {eng},
  month        = {07},
  number       = {3},
  pages        = {157--166},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {Hydrogen-bond induced surface core-level shift in pyridine carboxylic acids},
  url          = {http://dx.doi.org/10.1016/S0039-6028(01)01058-5},
  volume       = {486},
  year         = {2001},
}