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Encapsulated beta-carotene in ZnO nanotubes: Theoretical insight into the stabilization dynamics
University of Brasilia, Brazil.
University of Brasilia, Brazil; University of Brasilia, Brazil.
University of Brasilia, Brazil.
Linköping University, Department of Physics, Chemistry and Biology. University of Brasilia, Brazil; University of Brasilia, Brazil.
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2015 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 636, 62-66 p.Article in journal (Refereed) Published
Abstract [en]

The stabilization dynamics of a molecular dye (beta-carotene) encapsulated in single-wall zinc oxide nanotubes (ZnONTs) is theoretically investigated in the scope of molecular dynamics and density functional theory simulations. Our findings show that the beta-carotene encapsulation in ZnONTs is an energetically favorable process. Once encapsulated, this molecular dye remains close to the ZnONT wall, in accordance with recent experimental reports. Interestingly, the interaction between the beta-carotene and ZnONT can form a charge delocalization state, where an amount of charge concentrated on beta-carotene is transferred to ZnONT. (C) 2015 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2015. Vol. 636, 62-66 p.
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Physical Chemistry
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URN: urn:nbn:se:liu:diva-122116DOI: 10.1016/j.cplett.2015.07.025ISI: 000361649900011OAI: oai:DiVA.org:liu-122116DiVA: diva2:861778
Note

Funding Agencies|Swedish Research Council (VR); Brazilian Research Council CNPq

Available from: 2015-10-19 Created: 2015-10-19 Last updated: 2015-10-26

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Ribeiro Jr., Luiz Antonio
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Department of Physics, Chemistry and Biology
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