Computational study of the adsorption of actinides on graphene

Identifier:  TFG:5252

Handle: https://hdl.handle.net/20.500.11797/TFG5252

Authors:  Ros Fusté, Enric

Abstract:
Recently a dimetallic actinide endofullerene U2@C80 has been synthesised and characterized. A long U-U distance of 4 Å has been found, although the interaction between metals is weak. In this work, an actinide dimer adsorbed on a graphene flake system has been computationally developed for the study of the interaction of the metals. The results show that for actinium, thorium, and uranium, a stronger dimetallic interaction has been obtained. The smaller charge transfer from the metals to the carbonaceous structure results in more electron availability for the formation of intermetallic bonds, so stronger interactions are obtained.