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

作者：Valderrama Alejandro^*; Reynoso Radames; Gomez Raul W.; Quintana Manuel; Romero Martin

来源：Journal of Molecular Modeling, 2018, 24(1): 2.

DOI：10.1007/s00894-017-3538-y

• Buckyball
• C-60
• Endofullerene
• Nanocapsule
• Radioiodine

First principles calculations have been performed for C-60@C-180 carbon double-layer endofullerenes with up to: three diatomic radioiodine molecules (I-131(2)), two potassiumradio-iodide ((KI)-I-131), and three sodium radio-iodide ((NaI)-I-131) 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 (C-180 surrounding C-60) are very stable and may contain a radiodosis, without altering their configuration; that is, the 3(I-131(2))@C-60@C-180, 2((KI)-I-131)@C-60@C-180, and 3((NaI)-I-131)@C-60@C-180 systems constitute stable nanocapsules. We analyzed the interaction of double-layer endofullerene with radioactive content with some calcium, phosphorus, and strontium atoms, [n((XI)-I-131)@C-60@C-180 + 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.

• 出版日期2018-1