Vibrationally resolved resonant inelastic soft X-ray scattering spectra of free molecules

The brilliance of modern synchrotron radiation sources and capabilities of new instrumentation facilitate molecular resonant inelastic soft X-ray scattering with high spectral quality. Especially, energy resolution of vibrational fine structure allows for a detailed analysis, providing information about the dynamic coupling between nuclear and electronic degrees of freedom. After a brief historical account and a short qualitative comparison between the radiative and non-radiative decay channels we review the recent results for the oxygen molecule. Nuclear wavepacket dynamics in bound and unbound states is studied, and in the latter case spatial quantum beats are observed as the dissociation proceeds via two different electronic states. A new internal spin-coupling conservation rule is established, whereas a commonly accepted selection rule based on orbital symmetry is violated. (C) 2012 Elsevier B.V. All rights reserved

Status of the MAX IV Laboratory

On the day of the 2016 summer solstice, June 21, MAX IV, the new synchrotron radiation facility in Lund, Sweden, will be inaugurated. MAX IV is setting a new standard in terms of emittance, thereby providing beamlines with the best possible brilliance and coherence. At the same time, MAX IV continues a more than three-decades-long successful history of Swedish synchrotron-radiation-based research. The activities at the present MAX-lab, which officially started when the MAX I storage ring opened for users in 1986, have been concluded with a “last beamdump” ceremony for the MAX II and MAX III storage rings on December 13, 2015, Saint Lucy's Day. In Sweden, the winter solstice is celebrated with a festival of light

High-resolution resonant inelastic soft X-ray scattering applied to liquids

The brilliance of modern synchrotron radiation sources and capabilities of new instrumentation facilitate resonant inelastic soft X-ray scattering of liquids and molecular materials with high spectral quality. Especially, when the energy resolution approaches the natural line widths a detailed analysis provides information about local potential surfaces, dynamic coupling between nuclear and electronic degrees of freedom, and intermolecular interactions. After briefly commenting on various sample handling systems we review the recent high-resolution RIXS results on liquid acetone. The experimental RIXS spectra excited at the 0 K edge demonstrate that the CO stretching mode dominates the vibrational progressions, and that softer modes are little affected by the nuclear dynamics in the intermediate state. It is shown that intermolecular coupling can be neglected in this specific case, and it is predicted that such interaction significantly broadens spectral features in liquids with larger dipole-dipole interaction. Analysis of the data further shows that initial state thermal excitations at room temperature have a noticeable influence on the spectral features. (C) 2013 Elsevier B.V. All rights reserved

Structure and Bonding of Ethylene Oxide on Si(100)

The bonding configuration and electronic structure of ethylene oxide adsorbed on Si(100)-(2 x 1) is investigated with fully polarization resolved X-ray absorption spectroscopy as well as with core level and valence band photoemission spectroscopy. Ethylene oxide is found to adsorb via a ring-opening reaction, where the molecule forms a five-membered ring together with the silicon surface dimer atoms inserting between a carbon and the oxygen atom. In the resulting geometry, the molecule is tilted out of the surface plane

Changing adsorption mode of FePc on TiO2(110) by surface modification with bipyridine

Surface modification of reactive oxide substrates to obtain a less strongly interacting template for dye adsorption may be a way to enhance performance in dye-sensitized solar cells. In this work, we have investigated the electronic and structural properties of 4,4(')-bipyridine (bipy) as modifier adsorbed on the TiO2(110) surface. The modified surface is then coated with iron phthalocyanine (FePc) and the properties of this heterostructure are investigated with synchrotron based photoelectron spectroscopy, x-ray absorption spectroscopy, and scanning tunneling microscopy. We find that a saturated monolayer consisting of standing bipy molecules with one nitrogen atom pointing outward is formed on the oxide surface. FePc adsorb in molecular chains along the [001] direction on top of bipy and ordered in a tilted arrangement with adjacent molecules partially overlapping. Already from the first layer, the electronic properties of FePc resemble those of multilayer films. FePc alone is oxidized on the TiO2(110) surface, but preadsorbed bipy prevents this reaction. The energy level lineup at the interface is clarified. (C) 2008 American Institute of Physics

Use of astigmatic re-focusing at HP-XPS end-station

In this paper we present the refocusing optics for the new high pressure photoelectron spectroscopy (HP-XPS) branch line at MAX-lab, based on a plane grating monochromator with vertically collimated beam. For the HP-XPS instrument, the required spot size is dictated by the small geometric acceptance of the HP-XPS electron energy analyzer. Whereas a pair of bendable mirrors in a KB configuration has some advantages as refocusing elements, we have studied whether similar performance can be achieved with a single non-bendable mirror. In this solution, however, the need for strong horizontal magnification results in a strong vertical magnification and into a very asymmetric image, the height being just a fraction of the width. We have studied through an analytical geometrical model and ray tracing simulations the use of astigmatism to increase the vertical beam size up to the geometric acceptance of the detector. As a result the vertical beam size at sample plane is mostly determined by the photon angular distribution and is not dependent on the exit slit aperture size. In addition the vertical beam size can be controlled by the grating c(ff) parameter, making possible to adjust the photon density and minimize sample damage by the radiation

Modification of Charge Transfer and Energy Level Alignment at Organic/TiO2 Interfaces

Adsorption of titanyl phthalocyanine (TiOPc) on rutile TiO2(110) modified by a set of pyridine derivatives (2,2'-bipyridine, 4,4'-bipyridine, and 4-tert-butyl pyridine) has been investigated using synchrotron radiation based X-ray photoelectron spectroscopy (XPS). For the unmodified TiOPc/TiO2 system, a strong charge transfer is observed from the first layer TiOPc into the substrate, which leads to a molecular layer at the interface with a depleted highest occupied molecular orbital (HOMO). However, precovering the TiO2 surface with a saturated pyridine monolayer effectively reduce this process and leave the TiOPc in a less perturbed molecular state. Furthermore, the TiOPc HOMO and core levels are observed at different binding energies ranging by 0.3 eV on the three pyridine monolayers, which is ascribed to differences in surface potentials set up by the different pyridine/TiO2 systems