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Type: Artigo de periódico
Title: beta-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study
Author: Moreira, E
Lemos, V
Galvao, DS
Azevedo, DL
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.
Country: Inglaterra
Editor: Taylor & Francis Ltd
Citation: Molecular Simulation. Taylor & Francis Ltd, v. 36, n. 13, n. 1031, n. 1034, 2010.
Rights: fechado
Identifier DOI: 10.1080/08927022.2010.501519
Date Issue: 2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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