Search results for "aluminum clusters"

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Optical Properties of Monolayer-Protected Aluminum Clusters: Time-Dependent Density Functional Theory Study

2015

We examine the electronic and optical properties of experimentally known monolayer-protected aluminum clusters Al4(C5H5)4, Al50(C5Me5)12, and Al69(N(SiMe3)2)183– using time-dependent density functional theory. By comparing Al4(C5H5)4 and the theoretical Al4(N(SiMe3)2)4 cluster, we observe significant changes in the optical absorption spectra caused by different hybridization between metal core and ligands. Using these initial observations, we explain the calculated spectra of Al50(C5Me5)12 and Al69(N(SiMe3)2)183–. Al50(C5Me5)12 shows a structured spectrum with clear regions of low-intensity core-to-core transitions followed by high-intensity ligand-to-core transitions due to its high symmet…

ta114Chemistrychemistry.chemical_elementTime-dependent density functional theorySpectral lineSymmetry (physics)3. Good healthSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialsaluminum clustersMetalCrystallographytime-dependent density functional theoryGeneral EnergyAluminiumvisual_artMonolayervisual_art.visual_art_mediumCluster (physics)Density functional theoryPhysical and Theoretical Chemistryta116Journal of Physical Chemistry C
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