Spectroscopic Fingerprinting of Coordination-driven Spin States in Metal-organic Architectures.

ABSTRACT: Determining the local geometry of metal-organic architecture on substrates is challenging, as substrate interactions can alter the metal coordination relative to the free-standing structure. Here, combining density functional theory (DFT) and restricted open-shell configuration interaction with singles (ROCIS) calculations on isolated cobalt-7,7,8,8-tetracyanoquinodimethane (Co-TCNQ) complexes, together with X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD), directly reveals the coordination motifs of Co centers in a 2D Co-TCNQ framework on graphene. The calculated Co L_3,2-edges spectroscopic fingerprints for nearly planar (Co²⁺, S = 1/2) and distorted tetrahedral (Co²⁺, S = 3/2) structures exhibit distinct features, allowing

SUBMITTER: Grisan Qiu YY 

PROVIDER: S-EPMC12824828 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature