I Zaharieva et al 2009 J. Phys.: Conf. Ser. 190 012142 doi:10.1088/1742-6596/190/1/012142
I Zaharieva1, P Chernev1, M Risch1, L Gerencser1, G Berggren2, D Shevchenko2, M Anderlund2, T C Weng3, M Haumann1,4 and H Dau1,4
Show affiliationsAdvanced X-ray spectroscopy experiments can contribute to elucidation of the mechanism of water oxidation in biological (tetra-manganese complex of Photosystem II) and artificial systems. Although the electronic structure of the catalytic metal site is of high interest, it is experimentally not easily accessible. Therefore, we and other researchers are working towards a comprehensive approach involving a combination of methods, namely (1) quantitative analysis of X-ray absorption near-edge structure (XANES) spectra collected at the K-edge and, in the long run, at the L-edge of manganese; (2) high-resolution X-ray emission spectroscopy (XES) of Kα and Kβ lines, (3) two-dimensional resonant inelastic X-ray scattering (RIXS) spectra. Collection of these spectroscopic data sets requires state-of-the-art synchrotron radiation facilities as well as experimental strategies to minimize the radiation-induced modifications of the samples. Data analysis requires the use and development of appropriate theoretical tools. Here, we present exemplary data collected for three multi-nuclear synthetic Mn complexes with the Mn ions in the oxidation states II, III, and IV, and for MnVII of the permanganate ion. Emission spectra are calculated for the MnVII ion using both multiple-scattering (MS) approach and time-dependent density functional theory (TDDFT).
87.80.-y Biophysical techniques (research methods)
87.15.B- Structure of biomolecules
87.15.K- Molecular interactions; membrane-protein interactions
Issue 1 (2009)
I Zaharieva et al 2009 J. Phys.: Conf. Ser. 190 012142
B P Andreasson et al 2009 J. Phys.: Conf. Ser. 190 012074
Rahul Chhabra et al 2009 Nanotechnology 20 485201
Frank M F de Groot 2009 J. Phys.: Conf. Ser. 190 012004
Xu Mei-Hua et al 2009 Chinese Phys. Lett. 26 116103
Yuan Ze et al 2009 Chinese Phys. Lett. 26 117203
Jeng-Kuei Chang et al 2009 Nanotechnology 20 495603
R Eba Medjo et al 2009 Phys. Scr. 80 055602
M R Cicconi et al 2009 J. Phys.: Conf. Ser. 190 012179
Jiming Gao and Jiaxiang Wang 2009 J. Phys.: Condens. Matter 21 485702