Abstract
The electronic and atomic structure of Cs N and Cs N O clusters up toN=70 is studied using both the spherical jellium model and a spherical average pseudopotential (SAPS) method. Due to shortcomings in the Aufbauprinciple of one-electron shells the spherical jellium model fails to give a consistent description of Cs N and Cs N O. These problems do not occur in the SAPS scheme, which allows to take into account structural aspects beyond the electronic shell effects. Due to the existence of ionic bonding these structural effects are more evident in Cs N O clusters than in the pure metallic Cs N clusters. The embedding energy of oxygen in Cs N is negative for allN, showing a strong affinity of Cs N clusters for oxygen. The embedding energy exhibits large size oszillations, since for certain values ofN the oxygen atom must displace a central Cs atom to the cluster surface.
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Lammers, U., Borstel, G., Mañanes, A. et al. Electronic and atomic structure of Cs N and Cs N O clusters. Z Phys D - Atoms, Molecules and Clusters 17, 203–208 (1990). https://doi.org/10.1007/BF01437900
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DOI: https://doi.org/10.1007/BF01437900