Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms
| Autor: | Radamés Reynoso, Alejandro Valderrama, Raúl W. Gómez, Vivianne Marquina |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Fullerene Chemistry Organic Chemistry Iodide 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Diatomic molecule Catalysis Nanocapsules 0104 chemical sciences Computer Science Applications Inorganic Chemistry Bond length Molecular dynamics Computational Theory and Mathematics Chemical physics Computational chemistry Molecule Physical and Theoretical Chemistry 0210 nano-technology Mulliken population analysis |
| Zdroj: | Journal of Molecular Modeling. 22 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-015-2898-4 |
| Popis: | This paper inquires the C60 capabilities to contain radio-iodide ((131)I2) 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 n(131)I2@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 (131)I2 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. |
| Databáze: | OpenAIRE |
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