Applied Nanoscience

, Volume 8, Issue 3, pp 455–465 | Cite as

Adsorption and possible dissociation of glucose by the [BN fullerene-B6] magnetic nanocomposite. In silico studies

  • E. Chigo Anota
  • M. Salazar Villanueva
  • E. Shakerzadeh
  • M. Castro
Original Article


The adsorption, activation and possible dissociation of the glucose molecule on the magnetic [BN fullerene-B6] system is performed by means of density functional theory calculations. Three models of magnetic nanocomposites were inspected: i) pristine BN fullerene, BN fullerene functionalized with a magnetic B6 cluster which generates two structures: ii) pyramidal (P) and iii) triangular (T). Chemical interactions of glucose appear for all these cases; however, for the BNF:B6(T)—glucose system, the interaction generates an effect of dissociation on glucose, due to the magnetic effects, since it has high spin multiplicity. The latter nanocomposite shows electronic behavior like-conductor and like-semi-conductor for the P and T geometries, respectively. Intrinsic magnetism associated to values of 1.0 magneton bohr (µB) for the pyramidal and 5.0 µB for the triangular structure, high polarity, and low-chemical reactivity are found for these systems. These interesting properties make these functionalized fullerenes a good option for being used as nano-vehicles for drug delivery. These quantum descriptors remain invariant when the [BN]fullerene and [BNF:B6 (P) or (T)] nanocomposites are interacting with the glucose molecule. According to the determined adsorption energy, chemisorption regimes occur in both the phases: gas and aqueous medium.


Magnetic BN Fullerene Magnetic B6 cluster Glucose DFT theory 



This work was partially supported by projects: VIEP-BUAP (CHAE-ING17-G) and Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177). We thank the support given by the National Laboratory Supercomputing Southeast housed in the BUAP. M. Castro acknowledges financial support provided by DGAPA—UNAM, under Project PAPIIT IN-212315, and from Facultad de Química, under the PAIP—FQ program.

Supplementary material

13204_2018_664_MOESM1_ESM.docx (520 kb)
Supplementary material 1 (DOCX 520 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Facultad de Ingeniería QuímicaBenemérita Universidad Autónoma de Puebla, Ciudad UniversitariaPueblaMexico
  2. 2.Facultad de IngenieríaBenemérita Universidad Autónoma de PueblaPueblaMexico
  3. 3.Chemistry Department, Faculty of ScienceShahid Chamran University of AhvazAhvazIran
  4. 4.DEPg-Facultad de QuímicaUniversidad Nacional Autónoma de México-Departamento de Física y Química TeóricaMexico DFMexico

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