title: Transforming Ni9Te6from Electron Donor to Acceptor via Ligand Exchange.
abstract: The ability to donate or accept charge is a fundamental property of a chemical species. This property is typically rooted in the valence electron count and may be determined from the ionization potential and electron affinity. First-principles theoretical studies have been carried out to show that a cluster may be transformed from a donor to an acceptor by changing only the ligand. Our studies on a chalcogenide Ni9Te6cluster show that the ionization potential and electron affinity undergo substantial changes as the attachment of phosphine PH3decreases the ionization potential to be less than that of sodium, whereas the attachment of PCl3or CO increases the adiabatic electron affinity to be greater than iodine. The ligands change the electronic properties by creating a coulomb well that can shift the electronic spectrum. Studies on Co9Te6(CO)8clusters show agreement with experiment and demonstrate that the ideas developed here are applicable to a wider group of clusters.
authors: Department of Physics, Virginia Commonwealth University , Richmond, Virginia 23284-2000, United States.
authors: Vikas
authors: V
authors: Chauhan
authors: Department of Physics, Virginia Commonwealth University , Richmond, Virginia 23284-2000, United States.
authors: Arthur C
authors: AC
authors: Reber
authors: Department of Physics, Virginia Commonwealth University , Richmond, Virginia 23284-2000, United States.
authors: Shiv N
authors: SN
authors: Khanna