Abstract
Recently, the encapsulation of -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 -carotene absorption bands experimentally observed.
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