Interactions of neutral and cationic transition metals with the redox system of hydroquinone and quione: Theoretical characterization of the binding topologies, and implications for the formation of nanomaterials
- Yi, Hai-Bo; Diefenbach, Martin; Choi, Young Cheol; Lee, Eun Cheol; Lee, Han Myoung; Hong, Byung Hee; Kim, Kwang S.
- Issue Date
- Chemistry - A European Journal, Vol.12 No.18, pp.4885-4892
- ab initio calculations; hydroquinone; metal-cation-pi interactions; nanowires; transition; metals
- To understand the self-assembly process of the transition metal (TM) nanoclusters and nanowires self-synthesized by hydroquinone (HQ) and calixhydroquinone (CHQ) by electrochemical redox processes, we have investigated the binding sites of HQ for the transition-metal cations TMn+=Ag+, Au+, Pd2+, Pt2+, and Hg2+ and those of quinone (Q) for the reduced neutral metals TM0, using ab initio calculations. For comparison, TM0-HQ and TMn+-Q interactions, as well as the cases for Na+ and Cu+ (which do not take part in self-synthesis by CHQ) are also included. In general, TM-ligand coordination is controlled by symmetry constraints imposed on the respective orbital interactions. Calculations predict that, due to synergetic interactions, silver and gold are very efficient metals for one-dimensional (1D) nanowire formation in the self-assembly process, platinum and mercury favor both nanowire/nanorod and thin film formation, while palladium favors two-dimensional (2D) thin film formation.
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