TY - JOUR
T1 - Near-edge X-ray absorption fine structure of PdO at O K-edge
AU - Mogi, Masato
AU - Inoue, Yasuhide
AU - Yamamoto, Tomoyuki
AU - Tanaka, Isao
AU - Nachimuthu, Ponnusamy
AU - Perera, Rupert C.C.
PY - 2005/6
Y1 - 2005/6
N2 - The first-principles band structure calculations are carried out to interpret the spectral fine structure of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of PdO at the O K-edge by the full-potential augmented plane wave plus local orbitals (APW+lo) method. The observed NEXAFS fine structure of PdO is quantitatively reproduced by our calculations. Three types of PdO polymorph are examined, which show a significant difference in theoretical NEXAFS profile. They can be used as theoretical finger prints for future studies.
AB - The first-principles band structure calculations are carried out to interpret the spectral fine structure of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of PdO at the O K-edge by the full-potential augmented plane wave plus local orbitals (APW+lo) method. The observed NEXAFS fine structure of PdO is quantitatively reproduced by our calculations. Three types of PdO polymorph are examined, which show a significant difference in theoretical NEXAFS profile. They can be used as theoretical finger prints for future studies.
KW - APW+lo
KW - Catalyst
KW - First-principles calculation
KW - Near-edge x-ray absorption fine structure
KW - Palladium oxide
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U2 - 10.1143/JJAP.44.4057
DO - 10.1143/JJAP.44.4057
M3 - Article
AN - SCOPUS:23944516230
VL - 44
SP - 4057
EP - 4059
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 6 A
ER -