Hydrogenation of 3 d -Metal Oxide Clusters: Effects on the Structure and Magnetic Propertiesстатья
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Дата последнего поиска статьи во внешних источниках: 19 марта 2019 г.
Аннотация:The geometrical structures and properties of the M8O12,
M8O12H8, and M8O12H12 clusters are explored using density
functional theory with the generalized gradient approximation
for all 3d-metals M from Sc to Zn. It is found that the geometries
and total spin magnetic moments of the clusters
depended strongly on the 3d-atom type and the hydrogenation
extent. More than the half of all of the 30 clusters had singlet
lowest total energy states, which could be described as either
nonmagnetic or antiferromagnetic. Hydrogenation increases
the total spin magnetic moments of the M8O12H12 clusters
when M Mn Ni, which become larger by four Bohr magneton
than those of the corresponding unary clusters M8.Hydrogenation substantially affects such properties as polarizability,
forbidden band gaps, and dipole moments. Collective
superexchange where the local total spin magnetic moments of
two atom squads are coupled antiparallel was observed in antiferromagnetic
singlet states of Fe8O12H8 and Co8O12H8, whereas
the lowest total energy states of their neighbors Mn8O12H8 and
Ni8O12H8 are ferrimagnetic and ferromagnetic, respectively.
Hydrogenation leads to a decrease in the average binding
energy per atom when moving across the 3d-metal atom series.