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Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort
KTH, Tidigare Institutioner                               , Bioteknologi.ORCID-id: 0000-0003-0007-0394
Vise andre og tillknytning
2001 (engelsk)Inngår i: Journal of Synchrotron Radiation, ISSN 0909-0495, E-ISSN 1600-5775, Vol. 8, s. 136-140Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2001. Vol. 8, s. 136-140
Emneord [en]
hydrogen bonding, density functional theory (DFT), glycine/Cu(110), liquid XAS, exchange-energy, ab-initio, glycine, cu(110), adsorption, approximation, spectra, water
Identifikatorer
URN: urn:nbn:se:kth:diva-20416ISI: 000167298100019OAI: oai:DiVA.org:kth-20416DiVA, id: diva2:339111
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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