{"id":36695,"date":"1998-01-01T00:00:00","date_gmt":"1998-01-01T00:00:00","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/calculos-de-estructura-electronica-en-sistemas-nanometricos\/"},"modified":"1998-01-01T00:00:00","modified_gmt":"1998-01-01T00:00:00","slug":"calculos-de-estructura-electronica-en-sistemas-nanometricos","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/calculos-de-estructura-electronica-en-sistemas-nanometricos\/","title":{"rendered":"Calculos de estructura electronica en sistemas nanometricos."},"content":{"rendered":"<h2>Tesis doctoral de <strong> Daniel Sanchez Portal <\/strong><\/h2>\n<p>El trabajo recogido en esta tesis doctoral presenta dos vertientes: por un lado se han desarrollado nuevas t\u00e9cnicas de autoconsistentes c\u00e1lculo electr\u00f3nico que permiten abordar, a un nivel de primeros principios, el estudio de sistemas de gran tama\u00f1o y, por otro lado, se ha aplicado esta nueva metodolog\u00eda a varios sistemas f\u00edsicos de inter\u00e9s.  el m\u00e9todo de c\u00e1lculo desarrollado est\u00e1 basado en el uso de funciones de onda localizadas, y de un funcional de la energ\u00eda que permiten resolver el problema electr\u00f3nico sin necesidad de ortogonalizar explicitamente las funciones de onda. La conjunci\u00f3n de ambos elementos permite que tanto el tiempo de c\u00e1lculo, como la memoria escalen linealmente con el tama\u00f1o del sistema estudiado. Las funciones de onda se desarrollan en bases de orbitales at\u00f3micos, habiendose prestado una especial atenci\u00f3n a la optimizaci\u00f3n de las mismas, siendo este un punto crucial para alcanzar resultados de alta calidad y fiabilidad.  las t\u00e9cnicas desarrolladas se han aplicado al estudio de tres sistemas f\u00edsicos de tama\u00f1o nanom\u00e9trico: i) el estudio de las propiedades estructurales, el\u00e1sticas y vibracionales de los nanotubos de carbono, ii) la adsorci\u00f3n de c60 en la superficie si(111)7&#215;7, y la interpretaci\u00f3n de las im\u00e1genes t\u00fanel de dicho sistema en t\u00e9rminos de los orbitales moleculares del \u00abfullereno\u00bb libre y, iii) interpretaci\u00f3n del diferente comportamiento de la conductancia en experimentos con nanocontactos met\u00e1licos formados por diversos materiales, a trav\u00e9s del diferente cambio de la estructura electr\u00f3nica frente a las fuertes deformaciones uniaxiales presentes en estos experimentos.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Calculos de estructura electronica en sistemas nanometricos.<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Calculos de estructura electronica en sistemas nanometricos. <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Daniel Sanchez Portal <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 01\/01\/1998<\/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: Sebasti\u00e1n Vieira D\u00edaz <\/li>\n<li>Jos\u00e9 Kohanoff Jorge (vocal)<\/li>\n<li>Jos\u00e9 Luis Rodrigues Julio Martins (vocal)<\/li>\n<li>Carlos Balbas Ruesas (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Daniel Sanchez Portal El trabajo recogido en esta tesis doctoral presenta dos vertientes: por un lado se [&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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