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AuthorHerrera, Cesar
AuthorAlcalde, Rafael
AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2016-03-06T14:12:57Z
Publication Date2014-04
Publication NameJournal of Physical Chemistry C
ResourceScopus
CitationHerrera, C., Alcalde, R., Atilhan, M., Aparicio, S. "Theoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures" (2014) Journal of Physical Chemistry C, 118 (18), pp. 9741-9757.
ISSN1932-7447
URIhttp://dx.doi.org/10.1021/jp500165t
URIhttp://hdl.handle.net/10576/4208
AbstractQuantum chemistry methods were used to analyze the properties of ionic pairs formed by combination of the 1-ethyl-3-methylimidazolium cation with anions derived from alanine, glycine, serine, and phenylalanine amino acids, which appear in the corresponding ionic liquids. Anion-cation pairs were studied from structural and energetic viewpoints using density functional theory together with the use of natural bond orbital and atoms in a molecule approaches. Interactions of the mentioned ionic pairs with carbon nanostructures carried out with graphene sheets and single-walled carbon nanotubes, with ions placed on the outer surface and when confined inside the nanotube, were analyzed from first principles. Interaction energies, density of states, and charge density allow inferring the mechanism of interaction between the ion pairs and graphene or carbon nanotubes.
Languageen
PublisherAmerican Chemical Society
SubjectChemical bonds
Graphene
Ionic liquids
Nanostructures
Negative ions
Positive ions
Quantum chemistry
Single-walled carbon nanotubes (SWCN)
Carbon Nanostructures
Density of state
First principles
Graphene sheets
Interaction energies
Natural bond orbital
Quantum chemistry methods
Theoretical study
TitleTheoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures
TypeArticle
Pagination9741-9757
Issue Number18
Volume Number118


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