0000000000599946

AUTHOR

Jill E. Millstone

showing 3 related works from this author

Impacts of Copper Position on the Electronic Structure of [Au25-xCux(SH)18]− Nanoclusters

2015

Here, we use density functional theory to model the impact of heteroatom position on the optoelectronic properties of mixed metal nanoclusters. First, we consider the well-described [Au25(SH)18]− motif, and substitute Cu atoms at the three geometrically unique positions within the cluster. These clusters are atomically precise and show an electronic structure that is a function of both composition and heteroatom position. We then model clusters containing Cu substitutions at two positions, and demonstrate an additional and significant impact from heteroatom proximity with respect to one another. For each system, we report the formation energy, HOMO–LUMO gap, and energy level structure, and …

Organic electronicsta114ChemistryHeteroatomElectronic structureSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsNanoclustersElectronegativityGeneral EnergyComputational chemistryChemical physicsmixed metal nanoclustersPhysics::Atomic and Molecular ClustersCluster (physics)Level structureDensity functional theoryPhysical and Theoretical Chemistryta116Journal of Physical Chemistry C
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Surface Chemistry Controls Magnetism in Cobalt Nanoclusters

2016

Magnetic properties of Co13 and Co55 nanoclusters, passivated by surface ligand shells that exhibit varying electronic interactions with the metal, are studied using density functional theory. The calculations show that the chemical nature of the bond between the ligand and the metal core (X-type or L-type) impacts the total magnetic moment of Co nanoclusters dramatically. Furthermore, the chemical identity of the ligand within each binding motif then provides a fine handle on the exhibited magnetic moment of the cluster. Thus, ligand shell chemistry is predicted to not only stabilize Co nanoclusters, but provide a powerful approach to control their magnetic properties, which combined enabl…

Magnetismchemistry.chemical_elementligand shellsNanotechnology02 engineering and technology01 natural sciencesNanoclustersMetal0103 physical sciencesPhysics::Atomic and Molecular ClustersCluster (physics)Physical and Theoretical Chemistry010306 general physicsta116density functional theoryta114Magnetic momentChemistryLigandequipment and supplies021001 nanoscience & nanotechnologySurfaces Coatings and FilmsElectronic Optical and Magnetic Materialscobalt nanoclustersGeneral EnergyChemical physicsvisual_artvisual_art.visual_art_mediumDensity functional theorymagnetic properties0210 nano-technologyhuman activitiesCobaltThe Journal of Physical Chemistry C
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Ligand mediated evolution of size dependent magnetism in cobalt nanoclusters.

2018

We use density functional theory to model the impact of a ligand shell on the magnetic properties of CoN (15 ≤ N ≤ 55) nanoclusters. We study three different ligand shells on each nanocluster core size, each known to have different electronic interactions with the surface: pure Cl ligand shells (X-type), pure PH3 ligand shells (L-type), and two component ligand shells with mixtures of Cl and PH3 ligands. The simulations show that the identity, arrangement, and total coverage of the ligand shell controls the distribution of local magnetic moments across the CoN core. On the surface of an unpassivated CoN nanocluster, the Co-Co coordination number (CN) is known to determine the local magnetic…

magneettiset ominaisuudetMaterials scienceMagnetismCoordination numberShell (structure)General Physics and Astronomychemistry.chemical_element02 engineering and technology010402 general chemistry01 natural sciencesNanoclustersnanorakenteetnanostructureskobolttiPhysical and Theoretical Chemistryta116ta114Magnetic momentLigand021001 nanoscience & nanotechnologycobalt0104 chemical sciencesCrystallographychemistryDensity functional theorymagnetic properties0210 nano-technologyCobaltPhysical chemistry chemical physics : PCCP
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