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Cambios en las propiedades electrónicas y magnéticas de materiales a base de carbono: nanotubos y grafeno

Carlos Mario Ruiz Tobon Sergio Dalosto Heriberto Busnengo Damián Scherlis Daniel Rodrigues Silvia Tinte

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Resumen/Descripción – provisto por el repositorio digital
The carbon-based materials such as graphene and carbon nanotubes have attracted great interest in the scientific and technological community for their unique chemical and physical features, e.g. extremely high electrical and thermal conductivity well above most of the known materials, chemical reactivity, mechanical strength or simply as base for functionalized nanomaterials with specific qualities. From a theoretical point of view, these properties can be modeled with the Density Functional Theory but including a well treatment of the electron-electron interaction. In this work, we study (i) how the electric field produced by water molecules changes the electronic and magnetic properties of finite-sized carbon nanotubes (CNT-LF). Specifically we analyze the changes in the electronic HOMO-LUMO gap and the possibility to change the electronic ground state of CNT-LF from semiconductor to semimetal, the spin density, electronic and magnetic polarization. (ii) it was also studied in these CNT-LF, the possibility to change the antiferromagnetic ground state to a ferromagnetic state by introducing structural distortions looking for nanomagnetism. This was done for a CNT with diameter of 0.56 nm and lengths that go to ∼3.3 nm. We have performed first-principles calculations in the DFT formalism combined with classical force fields known as QM/MM, and supplemented by classical Molecular Dynamics simulations. Also, (iii) we study the transport of water molecules through nanochannels, with dimensions between 0.6 to 1.5 nm wide, built with fragments of graphene.
Palabras clave – provistas por el repositorio digital

Graphene; Carbon nanotubes; Density Functional Theory; Molecular dynamics; Antiferromagnetism; Electronic density; Grafeno; Nanotubo de carbono; Teoría del Funcional de la Densidad; Dinámica molecular; Antiferromagnétismo; Densidad electrónica

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Tipo de recurso:

tesis

Idiomas de la publicación

  • español castellano

País de edición

Argentina

Fecha de publicación