Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/91092
Type: Artigo de periódico
Title: β-carotene Encapsulation Into Single-walled Carbon Nanotubes: A Theoretical Study
Author: Moreira E.
Lemos V.
Galvao D.S.
Azevedo D.L.
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. © 2010 Taylor & Francis.
Editor: 
Rights: fechado
Identifier DOI: 10.1080/08927022.2010.501519
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-78649570981&partnerID=40&md5=8c2514c6240e698ec0fb304b9232d99f
Date Issue: 2010
Appears in Collections:Unicamp - Artigos e Outros Documentos

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