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Sökning: WFRF:(Gelius Ulrik)

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  • Berner, Simon, et al. (författare)
  • Electronic and structural studies of immobilized thiol-derivatized cobalt porphyrins on gold surfaces
  • 2007
  • Ingår i: Applied Surface Science. - : Elsevier BV. - 0169-4332 .- 1873-5584. ; 253:18, s. 7540-7548
  • Tidskriftsartikel (refereegranskat)abstract
    • The immobilisation of thiol-derivatized cobalt porphyrins on gold surfaces has been studied in detail by means of combined scanning tunnelling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). S-thioacetyl has been used as a protective group for the thiol. Different routes for deprotection of the acetyl groups were performed in acidic and in basic conditions. The results show the formation of monolayer films for the different preparation schemes. The immobilisation of the molecules on the gold surface takes place through the thiol-linkers by the formation of multiple thiolate bonds. In the case of layers formed with protected porphyrins approximately 60% of the linkers are bonded to the gold surface whereas for deprotected layers the amount of bonded linkers is increased up to about 80%. STM measurements revealed that the molecules arrange in a disordered overlayer and do not exhibit mobility on the gold surface. Annealing experiments have been performed in order to test the stability of the porphyrin layers. Disordered patterns have been observed in the STM images after annealing at T = 400 °C. XPS revealed that the sulphur content disappeared completely after annealing at T = 180 °C and that the molecules did undergo significant modifications.
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  • Gelius, Ulrik, et al. (författare)
  • Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules
  • 1970
  • Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 4:8, s. 471-475
  • Tidskriftsartikel (refereegranskat)abstract
    • Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed to study the chemical shift of sulphur 2p-electrons. Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur 3d-orbitals are shown to be important for the magnitude of the shifts.
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  • Gelius, Ulrik, et al. (författare)
  • ESCA studies of molecular core and valence levels in the gas phase
  • 1972
  • Ingår i: Faraday Discussions of the Chemical Society. - : Royal Society of Chemistry (RSC). - 0301-7249. ; 54, s. 257-268
  • Tidskriftsartikel (refereegranskat)abstract
    • The study of molecules in the gas phase by ESCA offers several advantages. Particularly, the opportunity to make direct comparisons between theoretical and experimental results is of importance. From such comparisons a more complete understanding of several fundamental phenomena in ESCA has been gained. The present paper reviews some recent work in Uppsala along this line. The effect of electron reorganization on core binding energies in atoms and molecules is analyzed. Chemical shifts in ESCA and n.m.r. are discussed. The existence of a general relation involving these chemical shifts and nuclear spin-rotation constants is pointed out. A model for analyzing ESCA intensities of the valence electrons in molecules is presented. It is shown that the analysis may be useful in identifying the molecular orbitals.For most applications of ESCA it is highly desirable to improve the resolution and the intensity. An instrument, particularly designed to achieve this for gases, is discussed. It can also handle solid samples. It makes use of a high-emission, fine-focus electron gun, a rotating anode and a double focusing quartz crystal. The first electron spectrum recorded with this new instrument is presented.
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