Publicación: Estudio del enlace químico en dímeros de benceno con átomos metálicos intercalados mediante la Teoría del Funcional de la Densidad
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2016-03-11
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Atribución-NoComercial-SinDerivadas 4.0 Internacional
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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Universidad Nacional de Educación a Distancia (España). Facultad de Ciencias. Departamento de Física Fundamental
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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.
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Categorías UNESCO
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Facultad de Ciencias
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Física Fundamental