CAJ | 학술논문

对团簇Co2FeBP中Co、Fe原子的平均磁矩进行研究分析，结果表明：Co、Fe原子的平均磁矩均小于其理论计算值和实验观测值，B、P原子的引入降低了Co、Fe的磁性；多重度对Co、Fe原子的平均磁矩影响较大，但对其改变量大致相同；随着各构型稳定性的降低，在单重态下，Co、Fe原子的平均磁矩出现振荡性变化，在三重态下，Co原子的平均磁矩呈振荡性，而Fe原子呈单峰状；Co原子的平均磁矩在不同多重度下均变化不大，这与文献报道相一致；构型4（3）的Co原子平均磁矩最大，构型3（3）的Fe原子平均磁矩最大。
대단족Co2FeBP중Co、Fe원자적평균자구진행연구분석，결과표명：Co、Fe원자적평균자구균소우기이론계산치화실험관측치，B、P원자적인입강저료Co、Fe적자성；다중도대Co、Fe원자적평균자구영향교대，단대기개변량대치상동；수착각구형은정성적강저，재단중태하，Co、Fe원자적평균자구출현진탕성변화，재삼중태하，Co원자적평균자구정진탕성，이Fe원자정단봉상；Co원자적평균자구재불동다중도하균변화불대，저여문헌보도상일치；구형4（3）적Co원자평균자구최대，구형3（3）적Fe원자평균자구최대。
The average magnetic moment of Co and Fe atoms in cluster Co2FeBP is analyzed,the results show that:the average magnetic moments of Co and Fe atoms are all less than the theoretical calculation value and experimental observation value,the adding of B and P atoms reduces the magnetic property of Co and Fe at-oms,multiplets have influences on the average magnetic moment of Co and Fe atoms,but the changes are roughly same. With the decreasing of the configuration stability,the average magnetic moments of Co and Fe atoms show changes of oscillation at the singlet,but the Co’s shows changes of oscillation,the Fe’s shows the single peak at the triplet,the average magnetic moment of Co atom changes little at singlet and triplet, which is consistent with the related report. The biggest average magnetic moment of Co atom is geometry 4(3) of triplet,the biggest average magnetic moment of Fe atom is geometry 3(3)of triplet.