TY - JOUR
T1 - Estimations of the isomer shifts for tetraoxoferrates
AU - Poleshchuk, O.
AU - Kruchkova, N.
AU - Perfiliev, Yu
AU - Dedushenko, S.
PY - 2010
Y1 - 2010
N2 -
57Fe isomer shifts and the electron density on iron nucleus for a range of tetraoxoferrate ions have been analyzed by means of DFT calculations. The bond lengths and the electron density on the nucleus obtained by our calculations substantially corresponded to the known structural and Mössbauer data. For ferrates the isomer shift depends on the 4s-orbital population. The results obtained allowed us to estimate the isomer shifts for tetraoxoferrate(VII), KFeO4, and iron(VIII) oxide, FeO4.
AB -
57Fe isomer shifts and the electron density on iron nucleus for a range of tetraoxoferrate ions have been analyzed by means of DFT calculations. The bond lengths and the electron density on the nucleus obtained by our calculations substantially corresponded to the known structural and Mössbauer data. For ferrates the isomer shift depends on the 4s-orbital population. The results obtained allowed us to estimate the isomer shifts for tetraoxoferrate(VII), KFeO4, and iron(VIII) oxide, FeO4.
UR - http://www.scopus.com/inward/record.url?scp=77954750698&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77954750698&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/217/1/012041
DO - 10.1088/1742-6596/217/1/012041
M3 - Article
AN - SCOPUS:77954750698
VL - 217
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
SN - 1742-6588
IS - 1
M1 - 012041
ER -