Encapsulated beta-carotene in ZnO nanotubes: Theoretical insight into the stabilization dynamics
2015 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 636, 62-66 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:liu:diva-122116DOI: 10.1016/j.cplett.2015.07.025ISI: 000361649900011OAI: oai:DiVA.org:liu-122116DiVA: diva2:861778
Funding Agencies|Swedish Research Council (VR); Brazilian Research Council CNPq2015-10-192015-10-192015-10-26