Search results for "electronic shell structures"

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Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters: The Case of a Box-Like Ag67

2016

In this work we introduce a new strategy to investigate the electronic shell structure of ligand-protected metal nanoclusters of polyhedral core shape. The central idea is to identify the symmetry of the Kohn–Sham molecular orbitals of an atomistic structure based on their projection onto the electronic states of a jellium system with a similar shape of the background charge density. Herein, we study the connection between a reduced atomistic model of the recently reported box-like [Ag67(SR)32(PR3)8]3+ nanocluster and a jellium box consisting of 32 free electrons. With this approach, we determine the symmetry of electronic states of the metal core and identify those that are involved in the…

Free electron modelJelliumnanoclusters02 engineering and technologyElectronic structureligand-protected metal nanoclusters010402 general chemistry01 natural sciencesMolecular physicsProjection (linear algebra)NanoclustersPhysics::Atomic and Molecular ClustersMolecular orbitalPhysical and Theoretical Chemistryta116Physicsta114electronic shell structures021001 nanoscience & nanotechnologySymmetry (physics)0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsGeneral EnergyAtomic electron transitionAtomic physics0210 nano-technologyThe Journal of Physical Chemistry C
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Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters : The Case of a Box-Like Ag67

2017

In this work we introduce a new strategy to investigate the electronic shell structure of ligand-protected metal nanoclusters of polyhedral core shape. The central idea is to identify the symmetry of the Kohn–Sham molecular orbitals of an atomistic structure based on their projection onto the electronic states of a jellium system with a similar shape of the background charge density. Herein, we study the connection between a reduced atomistic model of the recently reported box-like [Ag67(SR)32(PR3)8]3+ nanocluster and a jellium box consisting of 32 free electrons. With this approach, we determine the symmetry of electronic states of the metal core and identify those that are involved in the…

Physics::Atomic and Molecular Clustersnanoclusterselectronic shell structuresligand-protected metal nanoclusters
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