中文摘要：

采用密度泛函理论结合周期性平板模型研究了O2分子在δ-Pu（100）表面的吸附行为。结果表明O2在δ-Pu表面吸附时分子键长增加并最终断裂，离解成2个原子态吸附，离解后的氧原子以心位和桥位吸附优先。最可能的吸附过程为：桥位平行吸附后2个氧原子处于2个心位；心位平行吸附的O2分子通过旋转平移后，离解为一个心位和一个桥位吸附的氧原子。吸附能大小为2个氧原子的吸附能减去氧分子离解能。自旋限制和自旋极化2种水平计算获得的最稳定吸附方式吸附能分别为8．14eV和7．29eV。离解吸附后的电荷布局数，诱导表面功函、电子态等和单个O原子吸附结果一致。

英文摘要：

Molecule oxygen adsorption on δ-Pu（100） surfaces have been studied using the generalized gradient approximation of the density functional theory at both the spin-polarized level and the nonspin-polarized level. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. The dissociative oxygen atom preferred adsorption on center site. For （100） surface the most stable chemisorbed site has an energy 8.14 eV（NSP） and 7.29 eV（SP）. The work functions increase, charge population, DOS and PDOS are samliar with atomic oxygen adsorption behaviour.