Encapsulation of Th in C80 Fullerenes

Identifier:  TFG:1704

Handle: https://hdl.handle.net/20.500.11797/TFG1704

Authors:  Huete Pedrola, Aleix

Abstract:
In this work, a computational study of Th-EMF has been performed: Th@C80. Lowest-energy isomers of Th@C80 have been studied in order to explain the experimental results from Prof. Ning Chen at Suzhou University (China). Therefore, relative stabilities of most stable isomers have been computed. Herein, we focused on isomers that have only one adjacent pentagon pair. Th@C1(28324)-C80 and Th@C1(31876)-C80 (mentioned in the work as isomer 3 and 30, respectively) have been widely studied since Th@C1(28324)-C80 and U@C1(31876)-C80 X-Ray structures were detected by the collaborators of the research group. Different positions of Th inside the cage have been analyzed for each isomer so as to know relative stability and thorium-cage interaction in each side. Both isomers demonstrate ionic interaction, Molecular Orbitals Diagram studies it. Our computational results show that isomer 3 is the best candidate to encapsulate thorium inside this cage, that it is in very good agreement with the experimental results.