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Electronic structur...
Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption : an integrated theory and experimental effort
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- Pettersson, L. G. M. (författare)
- FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
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- Nilsson, A. (författare)
- Physics Department, University of Uppsala, Box 530, S-751 21 Uppsala, Sweden
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- Myneni, S. (författare)
- Department of Geosciences, Princeton University, Princeton, NJ 08544, USA
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- Luo, Yi (författare)
- KTH,Bioteknologi,FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
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- Nyberg, M. (författare)
- FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
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- Cavalleri, M. (författare)
- FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
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- Ojamäe, Lars, 1964- (författare)
- Linköpings universitet,Fysikalisk Kemi,Beräkningskemi
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- Naslund, L. A. (författare)
- FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
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- Ogasawara, H. (författare)
- Physics Department, University of Uppsala, Box 530, S-751 21 Uppsala, Sweden
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- Odelius, M. (författare)
- Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden
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- Pelmenschikov, A. (författare)
- FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
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(creator_code:org_t)
- 2001
- 2001
- Engelska.
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Ingår i: Journal of Synchrotron Radiation. - 0909-0495 .- 1600-5775. ; 8, s. 136-140
- Relaterad länk:
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http://www3.intersci...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- A closely integrated theoretical and experimental effort to understand chemical bonding using X-ray spectroscopic probes is presented. Theoretical techniques to simulate XAS (X-ray absorption spectroscopy), XES (X-ray emission spectroscopy), RIXS (resonant inelastic X-ray scattering) and XPS (X-ray photoelectron spectroscopy) spectra have been developed and implemented within a density functional theory (DFT) framework. In combination with new experimental techniques, such as high-resolution XAS on liquid water under ambient conditions and XES on complicated surface adsorbates, new insight into e.g. hydrogen-bonded systems is obtained. For the (3 x 2) overlayer structure of glycine/Cu(110), earlier work has been extended to include adsorbate-adsorbate interactions. Structures are optimized for large cluster models and for periodic boundary conditions. It is found that specific features in the spectra arise from hydrogen-bonding interactions, which thus have important effects at the molecular-orbital level. XAS on liquid water shows a pronounced pre-edge feature with significant intensity, while the spectrum of ice shows only little intensity in this region. Theoretical spectrum calculations, based on instantaneous structures obtained from molecular-dynamics (MD) simulations, show that the pre-edge feature in the liquid is caused by water molecules with unsaturated hydrogen bonding. Some aspects of the theoretical simulations will be briefly discussed.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Nyckelord
- hydrogen bonding
- density functional theory (DFT)
- glycine/Cu(110)
- liquid XAS
- exchange-energy
- ab-initio
- glycine
- cu(110)
- adsorption
- approximation
- spectra
- water
- Atomic and molecular physics
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- ref (ämneskategori)
- art (ämneskategori)
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Pettersson, L. G ...
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Nilsson, A.
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Myneni, S.
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Luo, Yi
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Nyberg, M.
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Cavalleri, M.
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visa fler...
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Ojamäe, Lars, 19 ...
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Naslund, L. A.
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Ogasawara, H.
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Odelius, M.
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Pelmenschikov, A ...
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visa färre...
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