基于过渡态理论的团簇Ni3B2稳定性分析

摘要

In order to explore the transformation form of amorphous microstructure,the Ni3B2cluster configu-ration was optimized by density functional theory,and 8 kinds of stable configurations were obtained. Through the transition state theory,the dynamic stability analysis of the type transformation forms between stable configurations shows that the final configuration of the cluster is triangular double cone 2(1),1(3)and Pla-nar Pentagon 1(1).%为探究Ni-B微观结构的转化形式,通过密度泛函理论的方法,对Ni3B2的团簇构型进行优化,得到8种稳定构型.通过过渡态理论对稳定构型之间的转化形式进行动力学稳定性分析,结果表明,团簇最终能够稳定存在的构型按稳定性顺序依次是三角双锥1(3)、平面五边形1(1)和三角双锥2(1).