Electronic Correlation in C60 and Other Molecules

Abstract

<p> In this thesis, we investigate the possibility that a purely electronic mechanism is the cause of superconductivity in C60 materials. Several computational methods are adopted to calculate the pair-binding energy. They are perturbation theory, exact diagonalization, Gutzwiller projection, and auxiliary field Monte Carlo. Results from these different methods are compared with each other both in a C60 molecule and in other smaller molecules in order to test conclusions about whether or not a purely electronic mechanism can lead to an attractive interactions between electrons in C60 molecules.</p> <p> Besides this test of the superconductivity mechanism, we also explain in detail how to apply these different computational methods to C60 for the specific geometry of C60. Clearly illustrating these computational methods is the second goal of this thesis.</p> <p> Our final conclusion is that for both small and large Hubbard interaction U, there is pair binding in a single C60 molecule. For intermediate Hubbard interaction strength, there is no clear evidence for pair binding for the range of temperatures we explored. We suggest that the truncation of the Coulomb interaction, which is implicit in the Hubbard Hamiltonian, may suppress pair-binding of electrons in C60 and that it may be necessary to consider a model that includes the long range character of Coulomb interaction. This is a subject for further study.</p>