supporting information

The detailed geometric parameters optimized by different functionals is supplemented in Table S1. The RESP and Hirshfeld charges of all atoms in [(2,2'-bpy)2Ag]22+ are listed in Table S2. Table S3 and S4 show the GKS-EDA results for different geometries on PES of [(2,2'-bpy)2Ag]22+ and bare Ag+-Ag+, respectively. The optimized geometries of dimer and monomer with different density functionals are also provided in Supporting Information.

不同泛函优化得到的详细几何参数已补充于表S1中。[(2,2'-联吡啶)₂Ag]₂²⁺中所有原子的限制性静电势（RESP）电荷与赫尔希费尔德（Hirshfeld）电荷均列于表S2中。表S3与表S4分别给出了[(2,2'-联吡啶)₂Ag]₂²⁺势能面（PES）上不同几何构型的广义科恩-肖姆能量分解分析（GKS-EDA）结果，以及裸露Ag⁺-Ag⁺二聚体体系的对应结果。采用不同密度泛函优化得到的二聚体与单体的优化构型也已在支持信息（Supporting Information）中给出。