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J Chem Phys. 2009 May 7;130(17):174710. doi: 10.1063/1.3123527.

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method.

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Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, Berlin 10099-D, Germany.


A periodic electrostatic embedding scheme is presented that uses the periodic fast multipole method. The convergence of properties with increasing cluster size is examined for cluster models of calcium fluoride. Properties investigated are the electron density, the density of states, the electronic excitation of color centers, and energies of defect formation. The embedded cluster method is applied to CeO(2) and oxygen vacancies in bulk CeO(2) as well as on its (111) surface. Employing the PBE0 functional, vacancy formation energies of 3.0 and 3.3 eV have been obtained for the bulk and the (111) surface, respectively. Formation of subsurface defects requires 3.33 eV (singlet open shell). The localization of the electrons left behind on defect formation in Ce 4f states is discussed. Occupied Ce 4f states are well localized on nearest Ce atoms for surface and subsurface vacancies. Localization apart from the vacancy was obtained for bulk. The total CPU time spent on the embedding part did not exceed 30 s on a single CPU even if 8000 basis functions of the cluster are involved.

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