Magnetic Properties of Frustrated Triangular Copper Based Qubits

Quantum computers offer the possibility of removing inefficiencies derived from classical computers but pose problems of their own as cost, size and modeling are reoccurring issues. Here we focus on the search for appropriate qubits, polymeric building blocks for quantum computers, that can effectively be implemented into such electronic systems. Specifically we computationally create two unique versions of a trinuclear copper(II) complex derived from a [Cu3(saltag)(py)6]ClO4 previously synthesized by Spielberg et al. DFT, through NRLMOL,is used to investigate the magnetic properties and stability of the three systems. Comparisons of energetic properties such as the HOMO-LUMO gaps of the respective structures allow for reinforcement of previously established principles that convey the ideal features of a qubit. Although J values of 3cm-1 and 15cm-1 for both unique structures limit the temperature range for which the resulting qubit could operate, we successfully identify properties such as shifts in magnetic moments and stability, along with conjugation and hybridization that can increase the predictive power for future ideal qubit candidates.