【摘要】 在CCSD(T)/6-311+G(d)∥B3LYP/6-311+G(d)理论水平上系统研究了平面BCnN(n=1～5)团簇的几何结构和稳定性。BCnN(n=1～5)团簇的最低能量结构是线形结构。在BCnN(n=1～5)团簇的较低能量结构中,线形结构比环状结构以及含有支链的环状结构在能量上更有利。BCnN(n=1～5)团簇的最低能量结构的平均成键能、成键能增量、垂直电离能和垂直亲和能的研究结果显示,异构体BCN、BC3B和BC5N比它们相邻的团簇更稳定。更多还原

【Abstract】 The geometrical structures and stabilities of possible isomers for planar BCnN(n=1-5) clusters were investigated at the CCSD(T)/6-311+G(d)∥B3LYP/6-311+G(d) level.The lowest-energy structures of planar BCnN(n=1-5) clusters were linear.For low-lying isomers of BCnN,linear structures were energetically more favorable than cyclic structures and rings with exocyclic chain.Results about binding energy per atom,incremental binding energy,vertical detachment energy,and vertical electron affinity showed that isomers BCN,BC3N and BC5N were more stable than their neighbors.更多还原