Electronic structure of bulk AnO2 (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO2 and PuO2 from hybrid density functional theory within the periodic electrostatic embedded cluster method

The electronic structures of AnO2 (An = U, Np, Pu) are studied computationally with hybrid density functional theory, and the geometries and energetics of water adsorption on the low index surfaces are presented.162