Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces
Corina Urdaniz, Saba Taherpour, J.H. Yu, Jose Reina‐Gálvez, Christoph Wolf
Abstract
High Resolution Image Download MS PowerPoint Slide The search for molecular or colloidal building units capable of autonomously organized configurations has been a long-standing endeavor that has resulted in the development of innovative material categories, such as metal–organic and covalent organic or long-range molecular networks. In particular, the possibility of using molecules on surfaces to create specific architectures, for example, those containing nanostructures of S = 1/2 molecular spin, can enable versatile quantum materials and the exploration of future quantum devices. Transition-metal phthalocyanines are particularly attractive candidates as they are stable molecules that can host spin-bearing transition-metal ions in a planar conjugated ring. Here, we use density functional theory calculations to systematically study electronic and magnetic properties and hyperfine parameters for the whole series of 3 d transition-metal atoms. We perform transport simulations of selected qubit candidates to further elucidate their suitability for molecular spin qubits on a surface.