利用密度泛函理论（DFT）方法，在B3LYP/Lan12dz水平下，对构造出的十几种可能构型分别在二、四重态下进行全参数优化计算和频率验证，最后获得5种稳定构型。对这些稳定构型的能量、几何参数和电荷进行分析，结果表明：原子簇Co3BP能够稳定存在的几何构型中有三角双锥和四方锥构型；其中，三角双锥构型1（2）最为稳定；团簇构型的稳定与B和P原子的近距离作用有密切关系，此微观结构特征希望不久得到实验证实；Co和B两原子间的作用要强于Co和P两原子间的作用，此结论与实验结果一致；Co-B键和Co-P键对原子簇Co3BP稳定性贡献起主要作用；B原子得电子，P原子失电子，Co原子的电子得失情况与团簇Co3BP构型密切相关。%With density functional theory at B3LYP/Lan12dz level,more than ten different configurations of clusters Co3BP are optimized and analyzed in duplicate and quadruple states respectively,and five stable con-figurations are obtained. The energies,geometry parameters,electron property in duplicate and quadruple states are analyzed and discussed in detail. The results show that:the cluster Co3BP can exist stably in configu-ration of triangle dipyramid and quadrangular pyramid. The most stable configuration is 1(2) of triangle dipyra-mid. The direct contact between B and P atoms contributes a lot to the stability of cluster Co3BP,the property of this microstructure is expected to be proved by experiments. The interaction in Co-B is stronger than that in Co-P,this conclusion is also confirmed by experiment. Co-B and Co-P bonds take the most contributions to the stability of cluster Co3BP. B atoms gain electrons and P atoms lose electrons,but whether Co atoms gain or lose electrons is determined by the configuration of clusters Co3BP.
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