title: Interactions of neutral and cationic transition metals with the redox system of hydroquinone and quinone: theoretical characterization of the binding topologies, and implications for the formation of nanomaterials.
abstract: To understand the self-assembly process of the transition metal (TM) nanoclusters and nanowires self-synthesized by hydroquinone (HQ) and calix[4]hydroquinone (CHQ) by electrochemical redox processes, we have investigated the binding sites of HQ for the transition-metal cations TM(n+)=Ag(+), Au(+), Pd(2+), Pt(2+), and Hg(2+) and those of quinone (Q) for the reduced neutral metals TM(0), using ab initio calculations. For comparison, TM(0)-HQ and TM(n+)-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.
authors: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Namgu, Pohang 790-784, Korea.
authors: Hai-Bo
authors: HB
authors: Yi
authors: Martin
authors: M
authors: Diefenbach
authors: Young Cheol
authors: YC
authors: Choi
authors: Eun Cheol
authors: EC
authors: Lee
authors: Han Myoung
authors: HM
authors: Lee
authors: Byung Hee
authors: BH
authors: Hong
authors: Kwang S
authors: KS
authors: Kim