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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．
Quantum ab initio studies on the atomic cluster Fen Pm + (n = 1 ~ 3, m = 2 ~ 12) generated by the laser plasma reaction are carried out tentatively on the possible geometrical structures, and the more stable structure Type structure optimization. The results show that Fe tends to form polycoordinate phosphide with P in Fe Pm +. Among them, Fe P6 + is more stable. At the same time, iron and phosphorus easily form polyferric phosphide. The effects of different configurations of Fe2P5 + ~ Fe2P8 +, Fe3P2 + ~ Fe3P12 + on its stability were discussed.