CAJ | 학술논문

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8.14 eV和7.29 eV。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。
채용밀도범함이론결합주기성평판모형연구료O2분자재δ-Pu(100)표면적흡부행위。결과표명O2재δ-Pu표면흡부시분자건장증가병최종단렬，리해성2개원자태흡부，리해후적양원자이심위화교위흡부우선。최가능적흡부과정위：교위평행흡부후2개양원자처우2개심위；심위평행흡부적O2분자통과선전평이후，리해위일개심위화일개교위흡부적양원자。흡부능대소위2개양원자적흡부능감거양분자리해능。자선한제화자선겁화2충수평계산획득적최은정흡부방식흡부능분별위8.14 eV화7.29 eV。리해흡부후적전하포국수，유도표면공함、전자태등화단개O원자흡부결과일치。
Molecule oxygen adsorption onδ-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.