Properties of the Only Thorium Fullerene, Th@C84, Uncovered.

Title Properties of the Only Thorium Fullerene, Th@C84, Uncovered.
Authors J. Kaminsky; J. Vícha; P. Bou?; M. Straka
Journal J Phys Chem A
DOI 10.1021/acs.jpca.7b00346

Only a single thorium fullerene, Th@C84, has been reported to date (Akiyama, K.; et al. J. Nucl. Radiochem. Sci. 2002, 3, 151-154). Although the system was characterized by UV-vis and XANES (X-ray absorption near edge structure) spectra, its structure and properties remain unknown. In this work we used the density functional calculations to identify molecular and electronic structure of the Th@C84. Series of molecular structures satisfying the ThC84 stoichiometric formula were studied comprising 24 IPR and 110 non-IPR Th@C84 isomers as well as 9 ThC2@C82 IPR isomers. The lowest energy structure is Th@C84-Cs(10) with the singlet ground state. Its predicted electronic absorption spectra are in agreement with the experimentally observed ones. The bonding between the cage and Th was characterized as polar covalent with Th in formal oxidation state IV. The NMR chemical shifts of Th@C84-Cs(10) were predicted to guide the future experimental efforts in identification of this compound.

Citation J. Kaminsky; J. Vícha; P. Bou?; M. Straka.Properties of the Only Thorium Fullerene, Th@C84, Uncovered.. J Phys Chem A. 2017;121(16):31283135. doi:10.1021/acs.jpca.7b00346

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See more Thorium products. Thorium (atomic symbol: Th, atomic number: 90) is a Block F, Group 3, Period 7 element with an atomic weight of 232.03806. The number of electrons in each of thorium's shells is [2, 8, 18, 32, 18, 10, 2] and its electron configuration is [Rn] 6d2 7s2. Thorium Bohr ModelThe thorium atom has a radius of 179 pm and a Van der Waals radius of 237 pm. Thorium was first discovered by Jöns Jakob Berzelius in 1829. The name Thorium originates from the Scandinavian god Thor, the Norse god of war and thunder. Elemental ThoriumIn its elemental form, thorium has a silvery, sometimes black-tarnished, appearance. It is found in small amounts in most rocks and soils. Thorium is a radioactive element that is currently the best contender for replacing uranium as nuclear fuel for nuclear reactors. It provides greater safety benefits, an absence of non-fertile isotopes, and it is both more available and abundant in the Earth's crust than uranium.


See more Carbon products. Carbon (atomic symbol: C, atomic number: 6) is a Block P, Group 14, Period 2 element. Carbon Bohr ModelThe number of electrons in each of Carbon's shells is 2, 4 and its electron configuration is [He]2s2 2p2. In its elemental form, carbon can take various physical forms (known as allotropes) based on the type of bonds between carbon atoms; the most well known allotropes are diamond, graphite, amorphous carbon, glassy carbon, and nanostructured forms such as carbon nanotubes, fullerenes, and nanofibers . Carbon is at the same time one of the softest (as graphite) and hardest (as diamond) materials found in nature. It is the 15th most abundant element in the Earth's crust, and the fourth most abundant element (by mass) in the universe after hydrogen, helium, and oxygen. Carbon was discovered by the Egyptians and Sumerians circa 3750 BC. It was first recognized as an element by Antoine Lavoisier in 1789.

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