CALCULATION OF CONCENTRATION VARIATION [F, OH] THE TOPAZ Al2SiO4 (F1-x, OHx)2

• Autores: Flores R., Luis, Gómez, Javier, Nowak, Hans, Bustamante, Ángel
• Formato: artículo
• Fecha de Publicación: 2007
• Institución: Universidad Nacional Mayor de San Marcos
• Repositorio: Revista UNMSM - Revista Peruana de Química e Ingeniería Química
• Lenguaje: español
• OAI Identifier: oai:ojs.csi.unmsm:article/3964
• Enlace del recurso: https://revistasinvestigacion.unmsm.edu.pe/index.php/quim/article/view/3964
• Nivel de acceso: acceso abierto
• Materia: Topaz; neutron irradiation; ELF; LMTO; color center; Topacio; irradiación de neutrones; centro de color

With ab-initio calculation carried out the analysis of the electronic properties of the topaz in its fundamental state, with different concentrations of Fluorina (F^(-)) and Hidroxilo (OH^(-)) ions, using the package TB-LMTO-ASA. This compound presents optic properties in its natural form with different concentrations of [F^(-),OH^(-)], as well as to the interaction with ionizing radiation. As a result we will have that as much the total energy as the gap fall in non lineal form to the increase of OH ions, being the topaz with 100% F is but stable that the topaz with OH^(-). Product of this increase takes place a phase transformation, increasing of volume and lowering the energy of Ferrni.