β-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study

Abstract

Recently, the encapsulation of β-carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the β-carotene absorption bands experimentally observed.

Keywords:

• β-carotene
• encapsulation
• nanotube
• molecular dynamics
• DFTB

Acknowledgements

The authors acknowledge the financial support from the Brazilian Agencies at CNPq, CAPES, FAPESP, FACEPE and FAPEMA.

Notes

^1. Cerius2 is a suite of simulation programs available from Accelrys at http://www.accelrys.com.