Search results for "ddc:540"

showing 2 items of 212 documents

Pd2Au36(SR)(24) cluster: structure studies

2015

The location of the Pd atoms in Pd2Au36(SC2H4Ph)(24), is studied both experimentally and theoretically. X-ray photoelectron spectroscopy (XPS) indicates oxidized Pd atoms. Palladium K-edge extended X-ray absorption fine-structure (EXAFS) data clearly show Pd-S bonds, which is supported by far infrared spectroscopy and by comparing theoretical EXAFS spectra in R space and circular dichroism spectra of the staple, surface and core doped structures with experimental spectra.

spectroscopyAtomsElectronic-propertiesnanoclustersMass-spectrometrychemistry.chemical_elementNanotechnologyCrystal structureSpectral lineÀtomsCondensed Matter::Materials ScienceX-ray photoelectron spectroscopyOptical-propertiesCondensed Matter::SuperconductivityRay-absorption spectroscopyCluster (physics):Física::Electromagnetisme [Àrees temàtiques de la UPC]General Materials ScienceGold nanoclustersta116Theoretical-analysista114Extended X-ray absorption fine structureDopingProtected au-25 nanoclustersEspectroscòpia de raigs XCrystallographyLigand-exchangechemistryCrystal-structureddc:540X-ray spectroscopyNanoparticles:Física::Física molecular [Àrees temàtiques de la UPC]Absorption (chemistry)Palladium
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Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

2014

Density functional/molecular dynamics simulations with more than 500 atoms have been performed on liquid bismuth at 573, 773, 923, and 1023 K and on neutral Bi clusters with up to 14 atoms. There are similar structural patterns (coordination numbers, bond angles, and ring patterns) in the liquid and the clusters, with significant differences from the rhombohedral crystalline form. We study the details of the structure (structure factor, pair, and cavity distribution functions) and dynamical properties (vibration frequencies, diffusion constants, power spectra), and compare with experimental results where available. While the three short covalent bonds typical to pnictogens are characteristi…

vibration frequencyCoordination numberGeneral Physics and Astronomychemistry.chemical_element02 engineering and technology01 natural sciencesMolecular physicsBinBismuthMolecular dynamics0103 physical sciencesAtomPhysical and Theoretical Chemistry010306 general physicsconcentration variationspin-orbit couplingsta114021001 nanoscience & nanotechnologybismuth distribution functionsdynamical propertiesMolecular geometrychemistrydensity functionalsddc:540structure and dynamicsDensity functional theoryAtomic physics0210 nano-technologyStructure factordensity-functional studycoordination numberJournal of chemical physics
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