Search results for "density [muon]"

showing 3 items of 313 documents

Isophorone on Au/MgO/Ag(001) : Physisorption with Electrostatic Site Selection

2017

We report a computational study of isophorone C9H14O adsorption on a Ag(001)-supported ultrathin MgO film with Au adatoms and clusters employing density functional theory calculations. The calculations show that the keto form of isophorone is more stable than the enol tautomers both in gas phase and on the MgO/Ag(001) surface. The interaction between the keto isophorone and step and terrace sites of MgO/Ag(001) displays long interaction distances, relatively weakly exothermic adsorption energies, lack of charge transfer, and minor changes in the density of states, all of which indicate that the molecule merely physisorbs on the surface. The step sites are energetically preferred adsorption …

ta114Chemistry02 engineering and technology021001 nanoscience & nanotechnologyPhotochemistry01 natural sciencesTautomerEnolSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialschemistry.chemical_compoundCrystallographyGeneral EnergyAdsorptionPhysisorptionisophorone adsorption0103 physical sciencesDensity of statesMoleculeDensity functional theoryPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyta116IsophoroneJournal of Physical Chemistry C
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The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster

2015

We present a density functional theory (DFT) investigation on the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au–Au and Au–X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra. We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au25(X…

ta114LigandChemistryligandsElectronic structureanchor atomsSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsBond lengthCrystallographyGeneral EnergyCovalent bondComputational chemistryAtomMonolayerDensity of statesDensity functional theoryPhysical and Theoretical Chemistryta116gold nanoclustersJournal of Physical Chemistry C
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Dirakův kužel a pseudogapped hustota stavů v topologické polovině Heuslerovy sloučeniny YPtBi

2016

Topologické izolátory (Tis) jsou zajímavé materiály, které vykazují nebývalé vlastnosti. . Zde jsme prozkoumali sloučeniny YPtBi jako příklad ze třídy polovu-Heuslerových materiálů. Topological insulators (TIs) are exciting materials, which exhibit unprecedented properties, such as helical spinmomentum locking, which leads to large torques for magnetic switching and highly efficient spin current detection. Here we explore the compound YPtBi, an example from the class of half-Heusler materials, for which the typical band inversion of topological insulators was predicted. We prepared this material as thin films by conventional cosputtering from elementary targets. By in situ time-of-flight mo…

topologické izolátoryPhysicsCondensed matter physicsSpintronicsFermi energy02 engineering and technologyengineering.materialSpin current021001 nanoscience & nanotechnologyHeusler compound01 natural sciencesDirac conetopological insulatorsHeuslerovy slitinyTopological insulator0103 physical sciencesHeusler alloysengineeringDensity of statesCondensed Matter::Strongly Correlated ElectronsThin film010306 general physics0210 nano-technologyPhysical Review B
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