采用密度泛函方法对四、六元环组成的所有可能的的23个笼状B28N28结构进行了理论计算和拓扑学特性研究,用三个指标N4x4(x=0,1,2)来描述相邻四元环间的键联类型,结果发现B28N28笼的相对能量随N4x4值的增大而增大,且N404对稳定性的影响起主导作用.这一简单的拓扑学标准可以给出所有四六结构B28N28异构体的大致能量顺序,并从ISR结构中挑选出能量较低的结构,因此有望用于挑选大尺寸氮化硼团簇的热力学稳定结构. Density functional method was used to study the theoretical calculation and topological properties of all possible 23 cage-like B28N28 structures consisting of four- and six-membered rings. The three indices N4x4 (x = 0, 1, 2) The results showed that the relative energy of B28N28 cage increased with the increase of N4x4 value and the influence of N404 on stability played a leading role.This simple topological criterion can give all four Six structure B28N28 isomers of the approximate energy order, and from the ISR structure to pick out the lower energy structure, it is expected to be used for the selection of large size boron nitride clusters thermodynamically stable structure.