The antiferromagnetic S = 1/2 Heisenberg model on the C₆₀ fullerene geometry

We solve the quantum-mechanical antiferromagnetic Heisenberg model with spins positioned on vertices of the truncated icosahedron using the density-matrix renormalization group (DMRG). This describes magnetic properties of the undoped C₆₀ fullerene at half filling in the limit of strong on-site interaction U. We calculate the ground state and correlation functions for all possible distances, the lowest singlet and triplet excited states, as well as thermodynamic properties, namely the specific heat and spin susceptibility. We find that unlike smaller C₂₀ or C₃₂
that are solvable by exact diagonalization, the lowest excited state is a triplet rather than a singlet, indicating a reduced frustration due to the presence of many hexagon faces and the separation of the pentagonal faces, similar to what is found for the truncated tetrahedron. This implies that frustration may be tuneable within the fullerenes by changing their size. The spin-spin correlations are much stronger along the hexagon bonds and exponentially decrease with distance, so that the molecule is large enough not to be correlated across its whole extent. The specific heat shows a high-temperature peak and a low-temperature shoulder reminiscent of the kagomé lattice, while the spin susceptibility shows a single broad peak and is very close to the one of C₂₀.