### Abstract

Geometry calculations were performed on pure BaCeO3 fragments and on Y- and In-doped derivatives. HFand DFT approaches were used to investigate monoclinic and orthorhombic structures. The computationalmethods, structural models, and electronic structure investigation protocols were tuned taking into considerationand balancing the consistency of the results against the computational cost. The calculated structures andenergetics parameter, as well as the detailed orbital analysis performed on the corresponding BaCeO3 derivativesallowed us to explain experimental findings and to develop a procedure to study the cationic octahedralenvironment of doped X:BaCeO3 (X ) Y, In) and undoped BaCeO3 protonic conductors useful to interpretexperimental results and hopefully to design new experimental approaches. In detail, distances and angles ofthe studied materials are easily captured in the frame of the HF paradigm even by using low-level ECP basissets. While, pure electronic-based approaches, involving the investigation of the Partial Density of Statesresulting from the C-Squared Population Analysis, show that the dopant species must leave unchanged, oreven decrease, the local basicity of the oxygen octahedral environment in order to increase the conductivityof the BaCeO3 derivatives. Whereas local structural changes that are not related to the basicity above affectto a less, if not null, extent the conductivity of the same derivatives.

Lingua originale | English |
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pagine (da-a) | 6381-6390 |

Numero di pagine | 10 |

Rivista | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY |

Volume | 113 |

Stato di pubblicazione | Published - 2009 |

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### All Science Journal Classification (ASJC) codes

- Physical and Theoretical Chemistry