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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Modelagem em simulação computacional do cristal e superfícies do BaZr'O IND. 3' e SrZrO IND. 3': propriedades eletrônicas e estruturais

Buzolin, Prescila Glaucia Christianini [UNESP] 26 March 2010 (has links) (PDF)
Made available in DSpace on 2014-06-11T19:31:04Z (GMT). No. of bitstreams: 0 Previous issue date: 2010-03-26Bitstream added on 2014-06-13T21:02:05Z : No. of bitstreams: 1 buzolin_pgc_dr_bauru.pdf: 1212033 bytes, checksum: 89b20202f22ec9c489967fd68a2ecc8a (MD5) / O crescente avanço tecnológico na área computacional permite o aprimoramento em diferentes campos de pesquisa, tal como a Química Teórica e Computacional capaz de aprimorar e prever novas propriedades em materiais com grandes aplicações tecnológicas, tais como catalisadores, células solares, memórias de computador, entre outros. Em particular, materiais que apresentam tais aplicações são as perovskitas, de fórmula geral AB 'IND. 3'. O objetivo desta tese é aplicar a Química Teórica e Computacional, a fim de proporcionar uma melhor compreensão das propriedades físicas, químicas e estruturais das perovskitas BaZr'O IND. 3' (BZ) e SrZrO IND. 3' (SZ). As simulações computacionais foram desenvolvidas com o programa CRYSTALO3, aplicando-se a teoria do funcional de densidade (DFT) com os funcionais híbridos B3LYP e B3PW para investigar as propriedades eletrônicas e estruturais do bulk e das superfícies: (001) com as possíveis terminações Zr'O IND. 2' e AO (onde A = Ba ou Sr) e (110) com as possíveis terminações, ZrO, A e O. Também foram feitos cálculos para entender o conceito de ordem-desordem local, responsável por propriedades como a fotoluminescência (FL) à temperatura ambiente. / The increasing technological advances in the computer to the improvement on different fields of research, such as Computacional and Theoretical Chemistry able to improve and provide new properties in materials with high technology applicatons such as catalysts, solar cells, computer memory, among others. In particular, materials that have such applications are the perovskitas of general formula AB 'IND. 3'. The objective of this thesis is to apply the Theoretical and Computational Chemistry, to provide a better understanding of the physical, chemical and structural properties of perovskites BaZr'O IND. 3' (BZ) e SrZrO IND. 3' (SZ). Computational simulations were conducted with the program CRYSTAL0, applying the theory of density functional (DFT) with hybrid functional B3LYP and B3PW to investigate the structural and electronic properties of bulk and surfaces: (001) with the possible terminations Zr'O IND. 2' and AO (where A = Ba or Sr) and (110) with the possible terminations, ZrO, A and. Calculations were also made to understand the concept of local order-disorder, responsible for properties such as photoluminescence (PL) at room temperature.

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