Computational Studies on a Metal Organic Coordination network: a potential multi qubit-platform

In the last two decades, lanthanide atoms have become a cornerstone in the study of single-atom magnetism. Dysprosium (Dy) atoms, in particular, are of great interest due to their large ground-state spin, strong magnetic anisotropy, and the ability to exhibit slow magnetic relaxation owing to the highly localized nature of the 4f electrons^.1 Additionally, molecular spins such as iron-based macrocycles have shown promise as candidates for quantum information processing.² In this work, we explore the possibility of creating a platform that incorporates 3d and 4f electron systems in ordered arrays, addressing the challenges toward the fabrication of multi-qubit architecture directly on a surface.The system under study is a stoichiometric FeTCPP-Dy complex, which can be readily fabricated by sequentially depositing Dy and FeTCPP on Au(111). In this work, we discuss the electronic, structural, and magnetic properties of such Dy-FeTCPP networks adsorbed on Au(111) using density functional theory (DFT), with a particular focus on the role of Dy adatoms. After deposition, experiments observed a long-range molecular ordering, and our calculations confirm that Dy atoms play a crucial role in stabilizing the system. We present preliminary results related to the magnetic anisotropy of lanthanide ions and the exchange interactions between the molecules in the network. Our simulations show good agreement with the experimental data. In summary, we believe that this study opens the door to the fabrication of magnetic 2D atom-molecule hetero-structures with the potential of creating multi-qubit architectures on surfaces, paving the way towards the manipulation of quantum information.

References

1.Chem. Soc. Rev., 2011,40, 3092-3104

2. ACS Nano, 2021, 15 (11), 17959-17965