Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P ato...Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P atoms always tend to form P4fragInnt, then combine with Au atoms. The ability of Au atoms to form cluster is stronger than Ag atorns. It combines with P4 fragment after forming chain or cluster of Au atoms.In many-nuclear system the 5d2, 6s1 hybrid orbitals of Au atoms overlap to foTm cluster skeleton orbitals with each other, there axe a lot of metallic nonbonding orbitals.展开更多
文摘Structure of 19 cluster cations for AgPn+ and AumPn+ generated by laser plasma reactions have been designed according to chemical bond and calculated using DV-Xamethod of quantum chemistry. The results show that P atoms always tend to form P4fragInnt, then combine with Au atoms. The ability of Au atoms to form cluster is stronger than Ag atorns. It combines with P4 fragment after forming chain or cluster of Au atoms.In many-nuclear system the 5d2, 6s1 hybrid orbitals of Au atoms overlap to foTm cluster skeleton orbitals with each other, there axe a lot of metallic nonbonding orbitals.