Estudo estrutural e eletronico de fulerenos e diamondoides encapsulados em nanotubos de carbono / Structural and electronical study of encapsulated fullerenes and diamondoids in carbon nanotubes




This work presents a theoretical study of carbon nanostructures with great interest in nanoscience world. It is about the structural, electronic and mechanical study of hybrid structures that result from encapsulation of carbon molecules (fullerenes and diamondoids) introduced inside carbon nanotubes. Using classical methods of molecular dynamics we performed a study of molecular ordering of fullerenes with spherical geometry, C60, asymmetric fullerenes C70 and C78 and diamondoids. We observed dependence of the molecular ordering on cylindrical geometry with the carbon nanotube size and the geometry of the inserted molecule. Through molecular dynamics simulations, we investigated the change on mechanical properties of carbon nanotubes when filled with C60 molecules and diamondoids. We also predict changes on the material and promising characteristics of hybrid structures. We applied the Tight-binding method based on the theory of density functional to determine the electronic properties of the new hybrid fullerenes@carbon nanotube. We predict interesting properties and powerful applications on nanotechnology


diamondoids diamondoides nanotubos de carbonos molecular dynamics dinamica molecular fullerenes carbon nanotubes fulerenos

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