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

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Abstract

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.

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Funding

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).

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Authors and Affiliations

  1. Departamento de Física y Química Teórica, DEPg-Facultad de Química, Universidad Nacional Autónoma de México, C.P. 04510, México D.F., Mexico

    M. Castro

  2. Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Ciudad Universitaria, San Manuel, Código Postal 72570, Puebla, Mexico

    E. Chigo Anota

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  1. M. Castro
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  2. E. Chigo Anota
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Correspondence to M. Castro or E. Chigo Anota.

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Castro, M., Chigo Anota, E. Growth of iron clusters on octahedral B12N12 cage: a time-dependent-DFT analysis. Struct Chem 30, 195–200 (2019). https://doi.org/10.1007/s11224-018-1193-2

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  • DOI: https://doi.org/10.1007/s11224-018-1193-2

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