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使用密度泛函理论方法研究了Aun(n=2-10)团簇与保护配体吡咯烷酮(pyrrolidone,PRD)之间的相互作用.经过在TPSS/def2-TZVP水平上的优化和遴选,得到较为稳定的Aun∶PRD(n=2-10)构型.计算表明:PRD与Au团簇间存在物理吸附作用,PRD中的O与Au相互间形成较弱的Au—O键,在二者之间存在少量的电荷转移,PRD作为电子供体,Au团簇为电子受体.表明PRD不仅能吸附在Aun(n=2-10)团簇表面阻止其聚集,而且能够影响其电子性质,但这种影响较小.这正是选择PRD作为Aun保护配体的结构基础.
The interaction between Aun (n = 2-10) clusters and the protective ligand pyrrolidone (PRD) was investigated by using density functional theory (DFT) method. After optimization and selection at the TPSS / def2-TZVP level, Stable Aun: PRD (n = 2-10). The calculations show that there is a physical adsorption between PRD and Au clusters, and O and Au in PRD form weaker Au-O bonds between them PRD as electron donor and Au cluster as electron acceptor, indicating that PRD not only can adsorb on the surface of Aun (n = 2-10) clusters and prevent its aggregation, but also can affect its electronic properties This effect is small, which is why PRD was chosen as the structural basis for Aun’s protective ligands.