{"id":79388,"date":"2006-03-04T00:00:00","date_gmt":"2006-03-04T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/dissociative-adsorption-and-scattering-of-h2-molecules-from-the-nial110-surface\/"},"modified":"2006-03-04T00:00:00","modified_gmt":"2006-03-04T00:00:00","slug":"dissociative-adsorption-and-scattering-of-h2-molecules-from-the-nial110-surface","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/dissociative-adsorption-and-scattering-of-h2-molecules-from-the-nial110-surface\/","title":{"rendered":"Dissociative adsorption and scattering of h2 molecules from the nial(110) surface"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Paula Rivi\u00e9re Herrera <\/strong><\/h2>\n<p>Cuando una mol\u00e9cula interacciona con una superficie pueden ocurrir varias cosas: sus enlaces internos pueden romperse para formar otros, o bien puede ser reflejada, en cuyo caso puede haber cambios en la direcci\u00f3n (difracci\u00f3n) o en la energ\u00eda interna (rotaci\u00f3n o vibraci\u00f3n). Estos cambios pueden estudiarse para extraer informaci\u00f3n tanto sobre la superficie como sobre la interacci\u00f3n mol\u00e9cula-superficie.  el h2 es la mol\u00e9cula m\u00e1s simple y, por tanto, el estudio de su interacci\u00f3n con superficies peri\u00f3dicas es el primer paso para la comprensi\u00f3n de los mecanismos at\u00f3micos involucrados en las interacciones mol\u00e9cula-superficie. en este tipo de sistemas, se pueden despreciar en general las vibraciones de la superficie (los fonones), as\u00ed como las excitaciones electr\u00f3n-hueco (trabajando dentro de la aproximaci\u00f3n de born-oppenheimer). Con ambas aproximaciones, el sistema mol\u00e9cula-superficie consta de seis dimensiones.  la superficie de nial(110) reviste un especial inter\u00e9s dentro de las aleaciones ordenadas por varias razones: en primer lugar, exhibe una estructura relajada en la que los \u00e1tomos de ni y al est\u00e1n a diferentes alturas, lo que ha despertado mucho inter\u00e9s, tanto te\u00f3rico como experimental, en los \u00faltimos a\u00f1os. En segundo lugar, combina un metal de transici\u00f3n reactivo, el ni, con un metal noble no reactivo, el al. Esto causa una gran selectividad para la adsorci\u00f3n disociativa del h2 en funci\u00f3n del sitio sobre la superficie.  en esta tesis se presenta un estudio  completo del sistema h2\/nial(110). en primer lugar se ha calculado la superficie de energ\u00eda potencial para los sistemas h\/nial(110) (en tres dimensiones) y h2\/nial(110) (en seis dimensiones), utilizando para ello la teor\u00eda del funcional de la densidad. la estructura de la superficie de nial(110) obtenida se ha comparado con los resultados experimentales y te\u00f3ricos disponibles. Se han interpolado los datos obtenidos con el procedimiento de reducci\u00f3<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Dissociative adsorption and scattering of h2 molecules from the nial(110) surface<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Dissociative adsorption and scattering of h2 molecules from the nial(110) surface <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Paula Rivi\u00e9re Herrera <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 03\/04\/2006<\/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>Fernando Mart\u00edn Garc\u00eda<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: rodolfo Miranda soriano <\/li>\n<li>otilia Mo romero (vocal)<\/li>\n<li>ramon Say\u00f3s ortega (vocal)<\/li>\n<li>antoine Salin (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Paula Rivi\u00e9re Herrera Cuando una mol\u00e9cula interacciona con una superficie pueden ocurrir varias cosas: sus enlaces internos [&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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