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Creation of Mo/Tc@C60 and Au@C60 and molecular-dynamics simulations

Ohtsuki, Tsutomu Manjanath, Aaditya Ohno, Kaoru Inagaki, Makoto Sekimoto, Shun Kawazoe, Yoshiyuki 京都大学 DOI:10.1039/D0RA10196F

2021

概要

The formation of middle- and/or high-weight atom (Mo, Au)-incorporated fullerenes was investigated using radionuclides produced by nuclear reactions. From the trace radioactivities of ⁹⁹Mo/⁹⁹mTc or ¹⁹⁴Au after high-performance liquid chromatography, it was found that the formation of endohedral and/or heterofullerene fullerenes in ⁹⁹Mo/⁹⁹mTc and ¹⁹⁴Au atoms could occur by a recoil process following the nuclear reactions. Furthermore, the ⁹⁹mTc (and ¹⁹⁴Au) atoms recoiled against β-decay remained present inside these cages. To confirm the produced materials experimentally, ab initio molecular dynamics (MD) simulations based on an all-electron mixed-basis approach were performed. The possibility of the formation of endohedral fullerenes containing Mo/Tc and Au atoms is verified; here, the formation of heterofullerenes is excluded by MD simulations. These findings suggest that radionuclides stably encapsulated by fullerenes could potentially play a valuable role in diagnostic nuclear medicine.

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© 2021 The Author(s). Published by the Royal Society of Chemistry

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