In recent years, the study of spin qubits has taken great importance in the scientific community due to their incredible properties like long coherence time, the strong interaction among spin qubits, and the possibility to be manipulated with microwave irradiation. These features are of importance for the development of quantum information science. Transition metal complexes can be considered as molecular spin qubits. Chromium (IV) aryl complexes can be good candidates for molecular spin qubits due to their spin-triplet ground state that can be manipulated. Molecules with small values of Zero-Field Splitting (ZFS) constants are essential to obtain optically addressable qubits. Due to the importance of the ZFS parameters on the design of molecular spin qubits, in this project, we are elaborating a protocol to address the effects of different metal centers and organic linkers in pseudo tetrahedral complexes of chromium and molybdenum, on the ZFS constants using DFT calculations to optimize the molecular geometries. Then, we performed multireference calculations with the CASSCF, CASPT2, and MC-PDFT methods to compute the Zero-Field Splitting constants D and E. The previously mentioned calculations are used to predict trends and to eventually engineer new qubits.

Metal aryl complex candidates for molecular qubits

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.