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Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms

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Abstract

This paper inquires the C60 capabilities to contain radio-iodide (131I2) molecules. The encapsulation conditions are investigated applying first principles method to simulate with geometric optimizations and molecular dynamics at 310 K and atmospheric pressure. We find that the n131I2@C60 system, where n = 1, 2, 3…, is stable if the content does not exceed three molecules of radio-iodide. The application of density functional theory allows us to determine that, the nanocapsules content limit is related with the amount of charge that is transferred from the iodine 131I2 molecules to the carbon atoms in the fullerene surface. The Mulliken population analysis reveals that the excess of charge increases the repulsive forces between atoms and the bond length average in the C60 structure. The weakened bonds easily break and will critically damage the encapsulation properties. Additionally, we test the interaction nanocapsules with different amounts of radioactive iodine diatomic molecules content with calcium atoms, and find that only the fullerene containing one radioactive iodine diatomic molecule was able to interact with up to nine atoms of calcium without disrupting or cracking. Other fullerenes with two and three radio iodine diatomic molecules cannot resist the interaction with a single calcium atom without cracking or being broken.

Instability of 3131I2@C60 Ca.

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Acknowledgements

Special thanks to Consejo Nacional de Ciencia y Tecnología for the financial support given to this work in the national postdoctoral program and to NES-Miztli Supercomputer Center of the Dirección General de Tecnologías de la Información y Comunicación, Universidad Nacional Autónoma de México for their technical support on many of the computations performed.

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  1. Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada Unidad Legaria, Instituto Politécnico Nacional, Calzada Legaria No. 694, Colonia Irrigación, Delegación Miguel Hidalgo, C. P. 11500, D. F., Mexico

    Alejandro Valderrama & Radamés Reynoso

  2. Facultad de Ciencias, Universidad Nacional Autónoma de México, Avenida Universidad No. 3000, Ciudad Universitaria, Delegación Coyoacán, C. P. 04510, D. F., Mexico

    Alejandro Valderrama, Raúl W. Gómez & Vivianne Marquina

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  1. Alejandro Valderrama
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Correspondence to Alejandro Valderrama.

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Valderrama, A., Reynoso, R., Gómez, R.W. et al. Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms. J Mol Model 22, 28 (2016). https://doi.org/10.1007/s00894-015-2898-4

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