Occupancy sites of uranium atom in goethite by first-principles calculation

Jin Bao, Cai Jun, Chen Yi-Xue
2013 Wuli xuebao  
Occupancy sites of uranium atom in goethite are studied by first principles calculations. It is found that the formation energies of substitution (S), octahedral (O), and tetrahedral (T) sites of uranium in goethite are −13.49, −3.86, and −1.60 eV, respectively. The formation energies of dual uranium in S and O sites in goethite are −27.392 and −16.214 eV, respectively, and corresponding binding energies are −0.417 and 1.131 eV, respectively. It is concluded that dual uranium atoms can
more » ... together in S site formation in goethite, but not in O site formation.
doi:10.7498/aps.62.087101 fatcat:6mkwbwycg5etzksbz3buurw3ny