摘要
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.
出处
《辽宁科技大学学报》
CAS
2014年第5期483-488,共6页
Journal of University of Science and Technology Liaoning
基金
2014年辽宁省大学生创新创业训练计划(201410146000036)
2013年国家级大学生创新创业计划项目(201300146027)
2013年辽宁省大学生创新创业计划项目(201300146027)
国家自然科学基金资助项目(50774044)
