Hierarchical Self-Assembly and Conformation of Tb Double-Decker Molecular Magnets: Experiment and Molecular Dynamics.

ABSTRACT: Nanostructures, fabricated by locating molecular building blocks in well-defined positions, for example, on a lattice, are ideal platforms for studying atomic-scale quantum effects. In this context, STM data obtained from self-assembled Bis(phthalocyaninato) Terbium (III) (TbPc₂) single-molecule magnets on various substrates have raised questions about the conformation of the TbPc₂ molecules within the lattice. In order to address this issue, molecular dynamics simulations were carried out on a 2D assembly of TbPc₂ molecules. The calculations are in excellent agreement with the experiment, and thus improve our understanding of the self-assembly process. In particular, the calculated electron density of the molecular assembly compares well with STM contrast

SUBMITTER: Lawes P 

PROVIDER: S-EPMC10421050 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature