{"id":107926,"date":"2011-11-04T00:00:00","date_gmt":"2011-11-04T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/theoretical-characterization-of-metallic-and-semiconducting-nanostructures-by-means-of-dft-using-localized-basis-sets\/"},"modified":"2011-11-04T00:00:00","modified_gmt":"2011-11-04T00:00:00","slug":"theoretical-characterization-of-metallic-and-semiconducting-nanostructures-by-means-of-dft-using-localized-basis-sets","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/superficies\/theoretical-characterization-of-metallic-and-semiconducting-nanostructures-by-means-of-dft-using-localized-basis-sets\/","title":{"rendered":"Theoretical characterization of metallic and semiconducting nanostructures by means of dft using localized basis sets"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Sandra Garc\u00eda Gil <\/strong><\/h2>\n<p>Esta t\u00e9sis presenta una amplia serie de resultados basados en el uso de m\u00e9todos dft (teor\u00eda del funcional de la densidad), y con el c\u00f3digo siesta basado en orbitales at\u00f3micos localizados para el estudio de superficies met\u00e1licas y semiconductoras a escala nano.  El trabajo presenta tanto contribuciones metodol\u00f3gicas como aplicaciones a sistemas concretos, \u00e9stos \u00faltimos siempre sugeridos por resultados experimentales de grupos colaboradores o aparecidos recientemente en la literatura. desde el punto de vista metodol\u00f3gico, se han propuesto bases localizadas precisas para el estudio de superficies nobles, asimismo se han implementado m\u00e9todos para el c\u00e1lculo del corrimiento qu\u00edmico en niveles profundos (\u00abcore level shifts\u00bb), que permiten explicar y predecir los experimentos de fotoemisi\u00f3n de niveles profundos, en particular en experimentos de xps (x-ray photoemission spectroscopy). estos dos desarrollos metodol\u00f3gios han sido aplicados directamente al estudio de tres sistemas. 1\/ el estudio de la mol\u00e9cula ttf sobre superficie de oro, realizado en colaboraci\u00f3n  con los grupos experimentales del dr. Fraxedas (cin2) y del prof. Pascual (berlin). 2\/ la mol\u00e9cula dpdi y su absorci\u00f3n en una superficie de plata. 3\/ y por \u00faltimo la superficie semiconductora 3c-sic (001) 3&#215;2 y su interacci\u00f3n con hidr\u00f3geno.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Theoretical characterization of metallic and semiconducting nanostructures by means of dft using localized basis sets<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Theoretical characterization of metallic and semiconducting nanostructures by means of dft using localized basis sets <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Sandra Garc\u00eda Gil <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 11\/04\/2011<\/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>Pablo Jes\u00fas Ordej\u00f3n Rontom\u00e9<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: enrique Garcia michel <\/li>\n<li>Jorge Iribas cerd\u00e1 (vocal)<\/li>\n<li>  (vocal)<\/li>\n<li>  (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Sandra Garc\u00eda Gil Esta t\u00e9sis presenta una amplia serie de resultados basados en el uso de m\u00e9todos [&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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