Lead clusters: different potentials, different structures
|Abstract||The lowest-energy structures of lead clusters interacting via a Gupta potential are obtained for N<151. Structures based on Marks decahedra dominate at the larger sizes. These results are very different from those obtained previously using a lead glue potential, and the origins of the differences are related back to differences in the potential.|
|Key phrase||metal clusters structure potentials|
Electronic structure of open-shell transition metal complexes
|Abstract||This thesis presents electronic structure calculations on problems related to the bonding in inorganic coordination compounds and clusters. A wide range of molecules with the ability to exist in different structural forms or electronic states has been selected and density functional theory is systematically applied in order to gain detailed insight into their characteristics and reactivity at the electronic level. First, we address the question o ... [truncated at 450 characters in length]|
|Key phrase||DFT broken-symmetry MO theory redox non-innocence Zintl ions xenophilic metal clusters CuNiR|
Studies on the reactivity of [Ge9]4- towards [Fe(cot)(CO)3]: synthesis and characterization of [Ge8Fe(CO)3]3- and of the anionic organometallic species [Fe(cot)(CO)3]-.
|Abstract||Reaction of cyclooctatetraene (COT) iron(II) tricarbonyl, [Fe(cot)(CO)(3)], with one equivalent of K(4)Ge(9) in ethylenediamine (en) yielded the cluster anion [Ge(8)Fe(CO)(3)](3-) which was crystallographically-characterized as a [K(2,2,2-crypt)](+) salt in [K(2,2,2-crypt)](3)[Ge(8)Fe(CO)(3)]. The chemically-reduced organometallic species [Fe(η(3)-C(8)H(8))(CO)(3)](-) was also isolated as a side-product from this reaction as [K(2,2,2-crypt)][Fe(η ... [truncated at 450 characters in length]|
|Author||Zhou, B; Goicoechea, JM;|
|Key phrase||germanium iron metal carbonyls metal clusters organmetallic radical anions Zintl anions|
Communications: The structure of Rh(8) (+) in the gas phase.
|Abstract||The geometric structure of the Rh(8) (+) cation is investigated using a combination of far-infrared multiple photon dissociation spectroscopy and density functional theory (DFT) calculations. The energetic ordering of the different structural motifs is found to depend sensitively on the choice of pure or hybrid exchange functionals. Comparison of experimental and calculated spectra suggests the cluster to have a close-packed, bicapped octahedral ... [truncated at 450 characters in length]|
|Author||Harding, DJ; Walsh, TR; Hamilton, SM; et al|
|Key phrase||atomic clusters density functional theory infrared spectra metal clusters photodissociation rhodium|
The chemistry of nitrogen oxides on small size-selected cobalt clusters, Co(n) (+).
|Abstract||Fourier transform ion cyclotron resonance mass spectrometry has been employed to study the reactions of gas-phase cationic cobalt clusters, Co(n) (+) (n=4-30), with nitric oxide, NO, and nitrous oxide, N(2)O, under single collision conditions. Isolation of the initial cluster permits detailed investigation of fragmentation channels which characterize the reactions of all but the largest clusters studied. In reaction with N(2)O, most clusters gene ... [truncated at 450 characters in length]|
|Author||Anderson, ML; Lacz, A; Drewello, T; et al|
|Key phrase||atomic clusters chemisorption cobalt dissociation Fourier transform spectra ion-molecule reactions mass spectroscopic chemical analysis metal clusters nitrogen compounds positive ions reaction rate constants|