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RESEARCH PRODUCT
Metallization of the Na 14 Cl 13 Cluster
Robert N. BarnettHannu HäkkinenUzi Landmansubject
Materials scienceGeneral Physics and AstronomyHalideAlkali metalMolecular physicsSpectral lineOverlayerCondensed Matter::Materials ScienceAtomic orbitalAb initio quantum chemistry methodsIonizationPhysics::Atomic and Molecular ClustersCluster (physics)Physics::Chemical PhysicsAtomic physicsdescription
The structure and energetics of multiple-excess-electron alkali halide clusters Na14Cl14-n, (1 ≤ n ≤ 6) is studied by ab initio calculations using norm-conserving pseudopotentials and local-spin-density-functional theory. Analysis of various electronic properties (Kohn-Sham one-electron eigenvalue spectra, ionization potentials, participation ratios of Kohn-Sham orbitals), as well as multiple F-center formation energies, suggests that these clusters can be characterized as Nan(NaCl)14-n having a "phase-separated" metallic part NaI. The Na14Cl9 (or Na14Cl9+) cluster exhibits a face (surface) segregated metallic Na5 (Na5+) overlayer, the stability of which is demonstrated by a molecular-dynamics simulation at 660 K.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1994-11-01 | Europhysics Letters (EPL) |