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The possibility of applying functionalized nanotubes with β-carotene in the form of nanocrystalline dyes in photovoltaic-type cells (DSSC) is the motivating element of this work. It is now known that the addition of nanocrystalline organic dyes possibly increases the efficiency of these electronic devices in converting solar energy into electrical energy. Vale, in due course, quotes the recent work of Grätzel at al 7, 8, 9 on this subject. On the one instance, we have the β-carotene (BC), an orange pigment that has molecular formula C40H56. It is a natural dye that shows the photoluminescence phenomenon, a property proven by spectroscopy. On the other instance we pointed out the boron nitride nanotubes (BNNTs). These nanostructures have been theoreticallypredicted shortly after the discovery of carbon nanotubes (CNTs) by Rubio et al in 1994, and were experimentally manufacturedby Chopra et al, 19955. All BNNTs are broadband semiconductors with gaps of approximately 5.5 ev2, 3, 4. Their high ionicity and high energy gap givetheirelectronic propertiesgreater uniformity and explain the use of thesematerials in the electronics field. In addition, BNNTs stand out for their chemical inertness and high thermal stability, potentially interesting properties for applications in thebiomedicine field and theengineering of biomaterials 3. Unfortunately, it is noted that the applications of this and ofother boron nitride materials in biological domainsremain largely unexplored 6. Artigo Geral 75

Molecular Modeling and Computer Simulation involving the Encapsulation of β-carot ene in Boron Nitride Nanotubes