FCE - Trabajos de Titulación Pre-Grado

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Examinando FCE - Trabajos de Titulación Pre-Grado por Autor "Arratia Pérez, Ramiro"

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    Molecular and electronic structure of sandwich polyoxometalates type a-Keggin
    (Universidad Andrés Bello, 2016) Clavería Cádiz, Francisca Paz; Arratia Pérez, Ramiro; MacLeod-Carey, Desmond; Facultad de Ciencias Exactas
    In the present thesis we carried out extensive relativistic scalar DFT calculations on six [XM12O40]q- polyoximetalates (POMs), α-Keggin heteropolyanions (where X =Sn, Sb, Te, and M = Mo, W) and the recently self-assembled synthesized [(TeW9O33)2Pd3]10- cluster. The calculations included the structural characterization, electronic properties, the vibrational and optical properties of these POMs to increase our understanding of these exotic structures that can lead to the development of nanoscale materials. We have focused our attention into the six [XM12O40]q- species and the electronic structure of the [(TeW9O33)2Pd3]10-. This latter cluster, synthesized at Cronin lab facilities has two {TeW9} units stabilized by a [Pd3]6+ triangular fragment. The molecular structures described here have been characterized as the energy minima through calculations of normal mode vibrational frequencies, which were performed at the optimized geometries via second derivatives of the total energy with respect to the internal coordinates as implemented in the ADF code (Amsterdam Density Functional). The vibrational frequencies were calculated for the complete set of functionals, finding values in rationale agreement with already reported in literature data. We focused in the main intense signals in order to allow the comparison with experimentally characterizations. Additionally the electronic excitations were calculated denoting that the chargetransfer band is located in the near infrared (NIR) region of the electro-magnetic spectrum, therefore may have potential technological applications.