Electronic Structure of Heavy-Element Oxides and Fluorides: XANES LIII Spectroscopy and DFT Calculations
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Original
|
| Conference |
XVI International Synchrotron Radiation Conference
10-14 Jul 2006
,
Novosibirsk
|
| Journal |
Nuclear Instruments and Methods in Physics Research Section A
ISSN: 0168-9002
|
| Output data |
Year: 2007,
Volume: 575,
Number: 1-2,
Pages: 159-161
Pages count
: 3
DOI:
10.1016/j.nima.2007.01.049
|
| Tags |
DFT calculation, Electronic structure, Heavy-element compounds, LIII XANES, Second-order Jahn-Teller effect, Vibronic interaction |
| Authors |
Gabuda S.P.
1
,
Kozlova S.G.
1,2
,
Slepkov V.A.
1
,
Erenburg S.B.
1
,
Bausk N.V.
1
|
| Affiliations |
| 1 |
A.V. Nikolaev Institute of Inorganic Chemistry SB RAS, 630090 Novosibirsk, Russia
|
| 2 |
G.K. Boreskov Institute of Catalysis SB RAS, 630090 Novosibirsk, Russia
|
|
Funding (1)
|
1
|
Russian Foundation for Basic Research
|
05-03-32263
|
XANES LIII spectra of series Tl, Pb and Bi compounds are studied. The data of DFT–ZORA calculations are in satisfactory agreement with the results of XANES spectroscopy of heavy-element fluorides and oxides. The fine structure of LIII absorption near edge for Tl3+, Pb4+ and Bi5+ ions is associated with transitions to the atomic 6s1/2, 6p1/2 (relativistic allowed) and 6d–7s terms. The “superfluous” lines observed in XANES spectra of Tl+, Pb2+ and Bi3+ oxides and fluorides are associated with the mix of 6s1/2 and 6p3/2 states of heavy 6s2 ions.