Structural Chemistry

, Volume 30, Issue 1, pp 195–200 | Cite as

Growth of iron clusters on octahedral B12N12 cage: a time-dependent-DFT analysis

  • M. CastroEmail author
  • E. Chigo AnotaEmail author
Original Research


Aiming to search for new sensors of drugs and vehicles for their transportation, in this work is studied the growth of iron clusters, Fen n ≤ 4, on the surface of the B12N12 cage. Results of the quantum-simulation, done with time-dependent density functional theory, shows that the Fe4 cluster growths on a hexagonal face of the octahedral B12N12 cage. Tetrahedral (T) and parallelogram (P) forms of Fe4 are stabilized by adsorption, yielding B12N12/Fe4–T, with multiplicity (M) of 13, and B12N12/Fe4–P, with M = 9, nanocomposites. The T system behaves as semiconductor and the second one shows a semimetal pattern. The global quantum descriptors for the P composite indicate high polarity, low average chemical reactivity, and lower work function, 0.05 eV, as compared to that of the T form, 0.40 eV. That is, the B12N12/Fe4–P system is promising for the design of sensor devices or nanovehicle of organic molecules.


Octahedral B12N12 cage Parallelogram Fe4 cluster Tetrahedral F4 cluster Magnetism TD-DFT theory 


Funding information

This work was partially supported by the following projects: VIEP-BUAP (CHAE-ING18-G), Cuerpo Académico Ingeniería en Materiales (BUAP-CA-177), “Red Internacional para el estudio de sistemas híbridos grafeno-fullereno” of CONICYT (REDI170303), and by the National Laboratory Supercomputing Southeast housed in the BUAP. Financial support was provided by DGAPA-UNAM, under Project PAPIIT IN114619, and by the Facultad de Química, under the PAIP–FQ program. M. Castro deeply thanks the Dirección General de Cómputo y de Tecnologías de la Información (DGTIC-UNAM) Project LANCAD-UNAM-DGTIC-063 (M. Castro).

Compliance with ethical standards

Conflicts of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2018_1193_MOESM1_ESM.docx (197 kb)
ESM 1 (DOCX 197 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Departamento de Física y Química Teórica, DEPg-Facultad de QuímicaUniversidad Nacional Autónoma de MéxicoMéxico D.F.Mexico
  2. 2.Facultad de Ingeniería QuímicaBenemérita Universidad Autónoma de PueblaPueblaMexico

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