Publicación: Estudio del enlace químico en dímeros de benceno con átomos metálicos intercalados mediante la Teoría del Funcional de la Densidad
dc.contributor.author | Moreno Madrid, Francisco José | |
dc.date.accessioned | 2024-05-20T12:42:33Z | |
dc.date.available | 2024-05-20T12:42:33Z | |
dc.date.issued | 2016-03-11 | |
dc.description.abstract | An optimal geometry for the bencene molecule using the Kohn-Sham Local Density Approximation of Density Functional Theory is obtained. A weak Van der Waals-like intermolecular interaction of a bencene dimer in a sandwich structure is predicted. We examine the eect on the binding energy and the energy levels of Kohn-Sham's orbitals when Scandium, Vanadium and Calcium atoms are introduced between two bencene molecules in a sandwich conguration. An increasing of the binding energy is observed when a d-block metal, specially vanadium, is introduced. A covalent-like interaction energy is reported. On the contrary, the introduction of calcium, a s-block metal, prevents any binding from occurring. In adition, a reduction of the energy dierence between LUMO and HOMO energy levels is observed in the case of d-block metals whereas an increasing of this energy occurs when a s-block metal is used. | en |
dc.description.version | versión final | |
dc.identifier.uri | https://hdl.handle.net/20.500.14468/14767 | |
dc.language.iso | es | |
dc.publisher | Universidad Nacional de Educación a Distancia (España). Facultad de Ciencias. Departamento de Física Fundamental | |
dc.relation.center | Facultad de Ciencias | |
dc.relation.department | Física Fundamental | |
dc.rights | Atribución-NoComercial-SinDerivadas 4.0 Internacional | |
dc.rights | info:eu-repo/semantics/openAccess | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0 | |
dc.title | Estudio del enlace químico en dímeros de benceno con átomos metálicos intercalados mediante la Teoría del Funcional de la Densidad | es |
dc.type | tesis de maestría | es |
dc.type | master thesis | en |
dspace.entity.type | Publication |
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