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AuthorGarcia, Gregorio
AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2016-11-06T11:07:52Z
Publication Date2015-08-31
Publication NameThe Journal of Physical Chemistry B
Identifierhttp://dx.doi.org/10.1021/acs.jpcb.5b05187
CitationGarcia, G. Atilhan, M. Aparicio, S. "Interaction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids." J Phys Chem B. 2015 Sep 24;119(38):12455-63.
URIhttp://hdl.handle.net/10576/4974
AbstractBeyond carbon allotropes, other nanostructures such as fullerene B80 are attracting a growing interest due to their potential applications. The use of new materials based on fullerene B80 is still in a premature stage; however many of these applications would require the use of B80 in solution. This paper reports an unprecedented density functional theory (DFT) analysis on the interaction mechanism between B80 and two choline-based ionic liquids as a first insight for the fullerene B80 solvation by ionic liquids. The analysis of properties such as binding energies, charge distributions or intermolecular interactions shed light on the main features, which should govern interaction between ionic liquids and fullerene B80. In addition, the optimization of systems composed by six ionic pairs around a fullerene B80 has supplied some information about the first solvation shell at the molecular level. As a summary, this paper provides the first insights in the rational design of ionic liquids with suitable properties for the solvation of B80.
SponsorGregorio García acknowledges the funding by Junta de Castilla y León (Spain), cofunded by European Social Fund, for a postdoctoral contract. This work was funded by Ministerio de Economía y Competitividad (Spain, project CTQ2013-40476-R) and Junta de Castilla y León (Spain, project BU324U14). We also acknowledge The Foundation of Supercomputing Center of Castile and León (FCSCL, Spain), Computing and Advanced Technologies Foundation of Extremadura (CénitS, LUSITANIA Supercomputer, Spain) and Consortium of Scientific and Academic Services of Cataluña (CSUC, Spain) for providing supercomputing facilities. This work was also made possible by NPRP grant # 6-330-2-140 from the Qatar National Research Fund (a member of Qatar Foundation). We also thank Dr. J. T. Muya and A. Ceulemans (University of Richmond) for providing us the optimized structures of pristine B80. The statements made herein are solely the responsibility of the authors.
Languageen
PublisherAmerican Chemical Society
SubjectIonic liquids
Choline
Ions
Fullerenes
TitleInteraction Mechanism Insights on the Solvation of Fullerene B(80)with Choline-based Ionic Liquids
TypeArticle
Pagination12455-12463
Issue Number38
Volume Number119
ESSN1520-5207
dc.accessType Open Access


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