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dc.date.accessioned 2020-08-25T13:02:50Z
dc.date.available 2020-08-25T13:02:50Z
dc.identifier.uri http://digital.cic.gba.gob.ar/handle/11746/10666
dc.title A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs en
dc.type Artículo es
dcterms.abstract The adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FU molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties. en
dcterms.issued 2018
dcterms.language Inglés es
dcterms.license Attribution-NonCommercial-ShareAlike 4.0 International (BY-NC-SA 4.0) es
dcterms.subject 5-Fluorouracil en
dcterms.subject DFT en
dcterms.subject Al-doped en
dcterms.subject Activated Carbon en
dcterms.subject VASP en
cic.version info:eu-repo/semantics/publishedVersion es
dcterms.creator.author Román, G. es
dcterms.creator.author Noseda Grau, Emilia es
dcterms.creator.author Díaz Compañy, Andrés Carlos Daniel es
dcterms.creator.author Brizuela, G. es
dcterms.creator.author Juan, Alfredo es
dcterms.creator.author Simonetti, Sandra es
cic.lugarDesarrollo Universidad Nacional del Sur es
dcterms.subject.materia Físico-Química, Ciencia de los Polímeros, Electroquímica es
dcterms.identifier.url Recurso online es
dcterms.identifier.other https://doi.org/10.1140/epje/i2018-11718-4 es
dcterms.isPartOf.issue vol. 41, no.9 es
dcterms.isPartOf.series European Physical Journal E es
cic.isPeerReviewed true es
cic.isFulltext true es


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