title: Synthesis of a Neutral Mixed-Valence Diferrocenyl Carborane for Molecular Quantum-Dot Cellular Automata Applications.
abstract: The preparation of 7-Fc(+) -8-Fc-7,8-nido-[C2 B9 H10 ](-) (Fc(+) FcC2 B9 (-) ) demonstrates the successful incorporation of a carborane cage as an internal counteranion bridging between ferrocene and ferrocenium units. This neutral mixed-valence Fe(II) /Fe(III) complex overcomes the proximal electronic bias imposed by external counterions, a practical limitation in the use of molecular switches. A combination of UV/Vis-NIR spectroscopic and TD-DFT computational studies indicate that electron transfer within Fc(+) FcC2 B9 (-) is achieved through a bridge-mediated mechanism. This electronic framework therefore provides the possibility of an all-neutral null state, a key requirement for the implementation of quantum-dot cellular automata (QCA) molecular computing. The adhesion, ordering, and characterization of Fc(+) FcC2 B9 (-) on Au(111) has been observed by scanning tunneling microscopy.
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: John A
authors.initials: JA
authors.lastname: Christie
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: Ryan P
authors.initials: RP
authors.lastname: Forrest
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: Steven A
authors.initials: SA
authors.lastname: Corcelli
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: Natalie A
authors.initials: NA
authors.lastname: Wasio
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: Rebecca C
authors.initials: RC
authors.lastname: Quardokus
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: Ryan
authors.initials: R
authors.lastname: Brown
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: S Alex
authors.initials: SA
authors.lastname: Kandel
authors.affiliation: Department of Chemistry, Holy Cross College, Notre Dame, IN 46556 (USA).
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Lu
authors.affiliation: Department of Electrical Engineering, University of Notre Dame, Notre Dame, IN 46556 (USA).
authors.forename: Craig S
authors.initials: CS
authors.lastname: Lent
authors.affiliation: Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556 (USA). kenneth.w.henderson.43@nd.edu.
authors.forename: Kenneth W
authors.initials: KW
authors.lastname: Henderson
keywords: QCA; STM; carboranes; mixed-valence compounds; zwitterions