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Electronic stability of the bimetallic Au2Cu6 nanoclusters: closed-shell interaction and multicenter bonding
Longjiu Cheng
Department of Chemistry, Anhui University
Abstract:
Metallophilic interaction is a unique type of weak intermolecular interaction, where the electronic configurations of two metal atoms are closed shell. Despite it is significant in multidisciplinary fields, the nature of metallophilic interaction is still not well understood. In this work, we investigate the electronic structures and bonding characteristic of bimetallic Au2Cu6 nanoclusters through density functional theory method, which were reported in experiments recently. In general thinking, interaction between two moieties of (CuSH)6 ring and (Au2PH3)2 in the Au2@Cu6 nanoclusters can be viewed as a d10-σ closed-shell interaction. However, chemical bonding analysis shows that there is a ten center two electron (10c-2e) multicenter bonding between two moieties. Further comparative studies with other bimetallic nanoclusters M2@Cu6 (M=Ag, Cu, Zn, Cd, Hg) also reveal that multicenter bonding is the origin of electronic stability of the complexes besides the d10-σ closed-shell interaction. This will provide valuable insights into the understanding of closed-shell interactions.
Key words:  multicenter bonding, density functional theory, closed-shell interaction, metallophilic interaction, metallic cluster
FundProject:
Electronic stability of the bimetallic Au2Cu6 nanoclusters: closed-shell interaction and multicenter bonding
程龙玖
安徽大学化学系
摘要:
Metallophilic interaction is a unique type of weak intermolecular interaction, where the electronic configurations of two metal atoms are closed shell. Despite it is significant in multidisciplinary fields, the nature of metallophilic interaction is still not well understood. In this work, we investigate the electronic structures and bonding characteristic of bimetallic Au2Cu6 nanoclusters through density functional theory method, which were reported in experiments recently. In general thinking, interaction between two moieties of (CuSH)6 ring and (Au2PH3)2 in the Au2@Cu6 nanoclusters can be viewed as a d10-σ closed-shell interaction. However, chemical bonding analysis shows that there is a ten center two electron (10c-2e) multicenter bonding between two moieties. Further comparative studies with other bimetallic nanoclusters M2@Cu6 (M=Ag, Cu, Zn, Cd, Hg) also reveal that multicenter bonding is the origin of electronic stability of the complexes besides the d10-σ closed-shell interaction. This will provide valuable insights into the understanding of closed-shell interactions.
关键词:  multicenter bonding, density functional theory, closed-shell interaction, metallophilic interaction, metallic cluster
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