biostudies-literatureUrdaniz CInstitute for Basic Science2173-2181https://www.ebi.ac.uk/biostudies/studies/S-EPMC11891900biostudies-literatureUnknown129(9)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 <i>S</i> = 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 studyThe journal of physical chemistry. ATransition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces.PMC11891900IBS-R027-D1Wolf CReina-Galvez JUrdaniz CYu JTaherpour SfalseTransition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces.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 <i>S</i> = 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 study2025-01-01T00:00:00Z2025 Mar2025-04-22T20:47:30.289Z2025-04-06T03:22:17.676ZS-EPMC118919003997912110.1021/acs.jpca.4c07627