F K-edge X-ray absorption near-edge structure (XANES) of AlF3 polymorphs: combining ab initio calculations with Walsh correlation diagrams

Physical Chemistry Chemical Physics : PCCP
Sven L M Schroeder, Norbert Weiher

Abstract

The X-ray absorption near-edge structures (XANES) at the F K-edge of alpha-AlF(3), beta-AlF(3) and a tetragonal AlF(3) phase are analysed by a combination of ab initio calculations with the FEFF8 code and a phenomenological discussion of local molecular orbital (MO) symmetries at the absorbing fluorine atoms. By means of a Walsh correlation diagram it is shown that the two intense absorption bands observed at the F K-edges of the AlF(3) polymorphs can be interpreted as transitions to anti-bonding MOs in [Al-F-Al]-units that have C(2v) and D(infinity h) point group symmetries. The energies of both anti-bonding orbitals are very insensitive to the angle between the Al-F bonds, which explains the close similarity of the XANES signatures from the three polymorphs. The FEFF8 analysis shows that the increased broadening of the XANES structure for beta-AlF(3) and the tetragonal AlF(3) phase is due to the superposition of the individual absorption spectra from the crystallographically distinct F species. The interpretation in terms of local MOs provides for the first time a "chemically intuitive" approach to investigations of solid fluorides by XANES spectroscopy and provides a simple conceptual framework for the discussion of the elec...Continue Reading

References

Jun 15, 1988·Physical Review. B, Condensed Matter·S NakaiH Maezawa
Sep 15, 1989·Physical Review. B, Condensed Matter· de Groot FMH Petersen
Dec 1, 1993·Physical Review. B, Condensed Matter·Y GaoK A Mitchell
Sep 23, 2003·Angewandte Chemie·Erhard KemnitzChandra S Shekar
Dec 7, 2005·Physical Chemistry Chemical Physics : PCCP·Adrian WanderNicholas M Harrison

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Citations

May 14, 2008·Physical Chemistry Chemical Physics : PCCP·C L BaileyN M Harrison
Oct 22, 2009·Physical Chemistry Chemical Physics : PCCP·Anna MakarowiczNicholas M Harrison

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