{"id":105912,"date":"2018-03-11T10:29:38","date_gmt":"2018-03-11T10:29:38","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/from-hydrocarbons-to-carbon-nanostructures-a-theoretical-analysis-of-surface-catalysed-cyclohydrogenation\/"},"modified":"2018-03-11T10:29:38","modified_gmt":"2018-03-11T10:29:38","slug":"from-hydrocarbons-to-carbon-nanostructures-a-theoretical-analysis-of-surface-catalysed-cyclohydrogenation","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/resonancia-magnetica\/from-hydrocarbons-to-carbon-nanostructures-a-theoretical-analysis-of-surface-catalysed-cyclohydrogenation\/","title":{"rendered":"From hydrocarbons to carbon nanostructures: a theoretical analysis of surface catalysed cyclohydrogenation"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Giulio Biddau <\/strong><\/h2>\n<p>La s\u00edntesis de nanoestructuras de carbono representa una importante tarea de la moderna nanotecnolog\u00eda, para permitir una nueva visi\u00f3n de la f\u00edsica de materiales, para desarrollar nuevos compuestos y, de hecho, nuevas aplicaciones industriales que, potencialmente, incluyen tanto aplicaci\u00f3nes biol\u00f3gica como por la computaci\u00f3n cu\u00e1ntica. en esta tesis el enfoque es un nuevo proceso de s\u00edntesis, desarrolado en colaboracion con grupos esperimentales, para fullerenos y fullerenos dopados con nitr\u00f3geno (triazafullerenos) desde adecuados hidrocarburos polic\u00edclicos arom\u00e1ticos, que pueda abrir el camino a la formaci\u00f3n de nuevos heterofullerenos, nuevos enfoques metodol\u00f3gico y que ahora se considera para la formaci\u00f3n de diferentes nanoestructuras de carbono. El proceso de la deposici\u00f3n y adsorci\u00f3n de los precursores moleculares, de los productos \u00c2\u00bfnales de la s\u00edntesis, y de los fen\u00f3menos implicados en el proceso de annealing, la ciclodeshidrogenacion, aqu\u00ed se caracterizan teoricamente con la teoria del funcional de la densidad, por m\u00e9todos dem ondas planas y de orbitales localizados. en particular, la adsorci\u00f3n de los precursores moleculares se discute estructuralmente y electr\u00f3nicamente en t\u00e9rminos de sus componentes, de su comportamiento de adsorci\u00f3n preferencial, y junto con la dependencia sobre el dopaje y la hidrogenaci\u00f3n. La enantioselectividad obtenida en la adsorci\u00f3n se caracteriza y explica en t\u00e9rminos de a\u00c2\u00bfnidad electronica y estructural de las interaciones mol\u00e9culas sustrato y que determina el estado fundamental y sus multiplicidades, esencial para la posterior ciclodeshidrogenacion. El desacuerdo te\u00f3rico y esperimental en las im\u00e1genes stm se explica tambi\u00e9n como s\u00f3lo aparente, por razones estructurales y electr\u00f3nicas. el estudio de la adsorci\u00f3n de fullerenos sobre pt (111) trata de una amplia gama de con\u00c2\u00bfguraciones, considerando tambi\u00e9n la posible formaci\u00f3n de defectos en la super\u00c2\u00bfcie (vacantes), para explicar los resultados experimentales de formacion de agregados y la diferente orientaci\u00f3n molecular con el aumento de la deposici\u00f3n y temperatura. Se considera un enfoque similar para la caracterizaci\u00f3n de los triazafullerenos, para entender los efectos del dopaje en la adsorci\u00f3n de esta nueva mol\u00e9cula. la ciclodeshidrogenacion se discute tanto en fase gaseosa que en la super\u00c2\u00bfcie de platino; en particular, en la fase gaseosa, el objetivo es comprender los l\u00edmites de la e\u00c2\u00bfciencia del proceso en tal condici\u00f3n y los efectos estructurales, tanto de dopaje que de la hidrogenaci\u00f3n. En la super\u00c2\u00bfcie la descripci\u00f3n es cualitativa debido al coste computacional de los calculos, relacionado con la complejidad de los fen\u00f3menos, y siguen diferentes caminos posibles para entender la diferencia respecto a el mismo proceso en la fase gaseosa. esta tesis sigue entonces la siguiente estructura: la de\u00c2\u00bfnici\u00f3n de objetivos y de las motivaciones se puede encontrar en el cap\u00edtulo 1, el enfoque te\u00f3rico en el cap\u00edtulo 2, la adsorci\u00f3n de los precursores moleculares en los cap\u00edtulos 3 y 4, de los (triaza)fullerenos en el cap\u00edtulo 5, del proceso de ciclodeshidrogenacion en el cap\u00edtulo 6 y, \u00c2\u00bfnalmente, las conclusiones y los desarrollos futuros est\u00e1n en el cap\u00edtulo 7.      the synthesis of carbon nanostructures represents an important technological task of modern nanotechnology, to allow new insight in the physics of such materials, to develop new compounds and, indeed, new industrial applications which, potentially, spread from biological application to quantum computing. in this thesis the focus is a new synthesis process, developed in collaboration with experimental groups, for fullerenes and nitrogen doped fullerenes (triazafullerenes) from appropriate polycyclic aromatic hydrocarbons (pahs), and which may open the path to the formation of new heterofullerenes and which methodological approach is now considered for the formation of a wide range of carbon nanostructures. The overall process, of deposition and adsorption of the molecular precursors, of the \u00c2\u00bfnal synthesis products, and of phenomenas involved in the annealing process, the cyclodehydrogenation, is here characterized theoretically by dft ab initio plane waves and localized orbitals methods. in particular, the adsorption of the molecular precursors is discussed structurally and electronically in terms of their components, of their preferential adsorption behavior, and along with dependence on doping and hydrogenation. The enantioselectivity obtained upon adsorption is characterized and explained in terms of substrate molecule structural matching that uniquely determine the ground state and its multiplicities, essential for the subsequent cyclodehydrogenation. Experimental and theoretical disagreement on stm images is also explained as merely apparent for structural and electronic reasons. the study of the fullerene adsorption on pt(111) is discussed for a wide range of con\u00c2\u00bfgurations, considering also the possible formation of surface defects (vacancy), to explain the experimental \u00c2\u00bfndings of different domains and different molecular orientation with the increase of deposition and temperature. Similar approach is considered for the characterization of the triazafullerene, to understand effects of doping in the adsorption of this new molecule. the cyclodehydrogenation is discussed in both gas phase and on the platinum surface; in particular, in the gas phase the aim is to understand the ef\u00c2\u00bfciency limits of the process in such condition and the structural effects of both doping and hydrogenation. On surface the description is qualitative for computational cost limits related to complexity of the phenomena, following different possible paths to understand the difference respect to the same process in the gas phase. this thesis is then organized as follows: de\u00c2\u00bfnition of objective and motivations can be found in chapter 1, the theoretical approach in chapter 2, the adsorption of the molecular precursors in chapters 3 and 4), of the (triaza)fullerene in chapter 5), of the cyclodehydrogenation process in chapter 6 and \u00c2\u00bfnally the conclusions and future developments are in chapter 7.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>From hydrocarbons to carbon nanostructures: a theoretical analysis of surface catalysed cyclohydrogenation<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 From hydrocarbons to carbon nanostructures: a theoretical analysis of surface catalysed cyclohydrogenation <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Giulio Biddau <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Aut\u00f3noma de Madrid<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 17\/12\/2010<\/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>Rub\u00e9n P\u00e9rez P\u00e9rez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: enrique Garcia michel <\/li>\n<li>Jos\u00e9 ignacio Pascual chico (vocal)<\/li>\n<li>gustavo Ceballos (vocal)<\/li>\n<li>pablo Jes\u00fas Ordej\u00f3n rontom\u00e9 (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Giulio Biddau La s\u00edntesis de nanoestructuras de carbono representa una importante tarea de la moderna nanotecnolog\u00eda, para 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