Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.019 seconds
AbstractAbstract
[en] Variation trends across the AnO2 series of An5f-electron covalent bonding and An5f→O3s, O2p→An5f charge transfer energies, are studied using DV-Xα relativistic spin-polarised computation of electronic structures applied to 11 'AnO8' clusters, from ThO8 to FmO8. It is found that the binding energies of 5f orbitals, therefore the An5f-O2p hybridisation, are increasing though the 5f orbitals are localising across the An series. In our calculations, the 3s and 3p ionic-like orbitals of O2- ions are included for the first time as LCAO-MO bases. Then, the conduction band is a mixing of O3s and An6d and its lower edge corresponds to an O3s-dominated state. Moreover, the calculated charge transfer (CT) energies of An5f→O3s and O2p→An5f transitions show the so-called tetrad effect when CT energies, respectively increasing and decreasing across the AnO2 series. It is pointed out that the tetrad effect here comes mainly from the special spin-polarised pattern of 5f levels and the increasing general trend of 5f binding energies. (orig.)
Primary Subject
Source
10 refs.
Record Type
Journal Article
Journal
Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue