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Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium

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Abstract

First principles calculations have been performed for C60@C180 carbon double-layer endofullerenes with up to: three diatomic radioiodine molecules (131I2), two potassium radio-iodide (K131I), and three sodium radio-iodide (Na131I) inside. The plane-wave pseudopotential (PP) method within the general gradient approximation (GGA) in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) was used to perform geometric optimizations (GOs) and molecular dynamics (MD) at 310 K and atmospheric pressure. We found that the double-layer carbon nanocapsules formed by two concentric fullerenes (C180 surrounding C60) are very stable and may contain a radiodosis, without altering their configuration; that is, the 3(131I2)@C60@C180, 2(K131I)@C60@C180, and 3(Na131I)@C60@C180 systems constitute stable nanocapsules. We analyzed the interaction of double-layer endofullerene with radioactive content with some calcium, phosphorus, and strontium atoms, [n(X131I)@C60@C180 + mY], for X = I, K, Na; Y = Ca, P, Sr; n = 1, 2, 3; m = 1, …, 20. Our calculations show that up to m = 20 calcium atoms can easily be physisorbed by the outer surface of the double-layer endofullerene, maintaining their integrity and shielding the radiodosis of any interaction that can proceed from the outside. It is thus concluded that these double-layer endofullerenes can be functionalized as vectors to deliver radiodosis with structural advantages over the single layer systems; as they are more robust, stable, and possess a larger surface to functionalize with some atoms serving as molecular recognizers.

Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus and strontium

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Acknowledgements

Thanks to Consejo Nacional de Ciencia y Tecnología for the financial support given to this work in the national postdoctoral program, to FAM Laboratory of Science Faculty and to Miztli Supercomputer Center of the Dirección General de Tecnologías de la Información y Comunicación of the Universidad Nacional Autónoma de México; and to the Laboratorio Nacional de Supercómputo del Sureste de México of the Benemérita Universidad Autónoma de Puebla for their technical support on many of the computations performed.

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

    Alejandro Valderrama, Radamés Reynoso, Raúl W. Gómez, Manuel Quintana & Martín Romero

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  1. Alejandro Valderrama
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  2. Radamés Reynoso
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Correspondence to Alejandro Valderrama.

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Valderrama, A., Reynoso, R., Gómez, R.W. et al. Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium. J Mol Model 24, 2 (2018). https://doi.org/10.1007/s00894-017-3538-y

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