团簇离子Fe_nP_m--+结构的量子化学研究

Abstract

对激光等离子体反应生成的原子团簇 fEn PM ＋ （n＝ 1~3， M ＝ 2~12）进行了量子化学从头算研究， 对可能的几何结构进行了试探性计算， 并对其中较稳定构型进行结构优化. 结果表明： fE PM ＋ 中， fE 倾向与 P形成多配位磷化物. 其中 fE P6＋ 较稳定. 同时， 铁与磷易形成多铁磷化物.讨论了 fE2 P5＋ ~ fE2 P8＋ ， fE3 P2＋ ~ fE3 P12＋ 不同构型对其稳定性的影响.

Clusters Fe nP m +(n=1--3, m=2--12) generated by laser plasma reaction have been studiedby using quantum chemistry ab initio method.Possible geometric structures are examined and optimized.For FeP + m, iron atom tends to combine with phosphorus atoms to form multi coordinated phosphide, and more stable FeP + 6 takes plane configuration of six membered ring.While iron inclines to combine with phosphorus to form poly iron phosphides.Different configurations influencing the stabilities of Fe 2P m +--Fe 3P m + are discussed in detail.