{"id":60620,"date":"2018-03-09T22:48:25","date_gmt":"2018-03-09T22:48:25","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/integracion-de-simulaciones-ab-initio-de-imagenes-y-espectros-de-efecto-tunel-con-experimentos\/"},"modified":"2018-03-09T22:48:25","modified_gmt":"2018-03-09T22:48:25","slug":"integracion-de-simulaciones-ab-initio-de-imagenes-y-espectros-de-efecto-tunel-con-experimentos","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/superficies\/integracion-de-simulaciones-ab-initio-de-imagenes-y-espectros-de-efecto-tunel-con-experimentos\/","title":{"rendered":"Integraci\u00f3n de simulaciones ab initio de im\u00e1genes y espectros de efecto t\u00fanel con experimentos"},"content":{"rendered":"<h2>Tesis doctoral de <strong>  Paz Y Paz \u00f3scar <\/strong><\/h2>\n<p>El objetivo b\u00e1sico de esta tesis ha sido el desarrollo de un m\u00e9todo muy r\u00e1pido y fiable para simular im\u00e1genes y espectros de efecto t\u00fanel (stm\/sts) que tengan en cuenta la estructura electr\u00f3nica tanto de la punta como de la muestra. Se trata de posibilitar la comparaci\u00f3n, en tiempo real, de las im\u00e1genes y espectros experimentales, con c\u00e1lculos para una variedad de puntas y situaciones diferentes, que permita superar el desconocimiento experimental, a nivel at\u00f3mico, de la punta utilizada. La generaci\u00f3n de las simulaciones de stm\/sts se realiza de manera modular. Primeramente, la estructura electr\u00f3nica de cada electrodo se obtiene separadamente mediante el programa siesta de c\u00e1lculos ab initio (dft). Su flexibilidad permite desde c\u00e1lculos no autoconsistentes extremadamente r\u00e1pidos, hasta c\u00e1lculos dft est\u00e1ndar, totalmente convergidos, usando la misma metodolog\u00eda pero con diferentes par\u00e1metros de calidad y convergencia. A continuaci\u00f3n, se utiliza el m\u00e9todo propuesto en esta tesis para la obtenci\u00f3n de la corriente t\u00fanel con diferentes modelos de puntas realistas, implementado en un c\u00f3digo inform\u00e1tico de una manera extremadamente r\u00e1pida. Los resultados para todos los par\u00e1metros de t\u00fanel (corriente y voltaje) se calculan de un golpe, volc\u00e1ndolos en un fichero con un formato legible por el programa wsxm de tratamiento y visualizaci\u00f3n de datos de stm, con objeto de poder comparar las im\u00e1genes y espectros simulados y experimentales al mismo nivel y con la misma herramienta. El objetivo final es simplificar el reconocimiento de la estructura y composici\u00f3n de la punta, al determinar qu\u00e9 punta perteneciente a una base de datos precalculada da lugar a un mejor ajuste con el experimento, permitiendo con ello una interpretaci\u00f3n mucho m\u00e1s adecuada de los resultados experimentales. Se presentan tambi\u00e9n aplicaciones a diversos sistemas f\u00edsicos de inter\u00e9s: i) la superficie protot\u00edpica si(111)-(7\u00ed&#8211;7): se ha descrito de manera fidedigna al comparar<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Integraci\u00f3n de simulaciones ab initio de im\u00e1genes y espectros de efecto t\u00fanel con experimentos<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Integraci\u00f3n de simulaciones ab initio de im\u00e1genes y espectros de efecto t\u00fanel con experimentos <\/li>\n<li><strong>Autor:<\/strong>\u00a0  Paz Y Paz \u00f3scar <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 26\/09\/2007<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Jos\u00e9 Mar\u00eda Soler Torroja<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: felix Yndurain mu\u00f1oz <\/li>\n<li>nicol\u00e1s Lorente palacios (vocal)<\/li>\n<li>ricardo Garc\u00eda Garc\u00eda (vocal)<\/li>\n<li>Jorge Iribas cerd\u00e1 (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Paz Y Paz \u00f3scar El objetivo b\u00e1sico de esta tesis ha sido el desarrollo de un m\u00e9todo [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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