First principles investigation of the structural and bonding properties of hydrated actinide (IV) oxalates, An(C2O4)2·6H2O (An = U, Pu)
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DOI: 10.1016/j.commatsci.2018.06.033
Abstract: Abstract The structural and bonding properties of actinide (IV) oxalates, U(C2O4)2·6H2O and Pu(C2O4)2·6H2O, are investigated using the generalized gradient approximation (GGA) to spin-polarized density functional theory (DFT) with van der Waals corrections. The GGA optimized… read more here.
Keywords: bonding properties; oxalates c2o4; spin; structural bonding ... See more keywords