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This work was motivated by the success of current research related to the addition of organic dyes as sensitizers in nanocrystalline photovoltaic cells. It is known that βbeta-carotene is a natural organic dye, the light absorbing displays the photoluminescence phenomenon. It is therefore of interest to investigate whether this molecule function as an optical sensor to indicate chemical functionalization of nanotubes in general. Following this trend, this work applies Molecular Modeling and presents molecular dynamics simulations and results based on functional Tight-Binding density to describe the encapsulation of β-carotene in single-layer boron nitride nanotubes (SWBNNT). The results of these dynamics show that the molecules of β-carotene suffer geometric deformations when encapsulated, with significant changes in its electronic structure. Secondly, we investigate possible changes in the density of states (DOS) after the encapsulation process. Finally, if we compare the results obtained from the techniques employed herein with the results of previous investigations to carbon nanotubes.

Encapsulamento de β-caroteno em nanotubos de nitreto de boro de parede simples : um estudo teórico