Revealing the Character of Coordination Bonding in 2D Metal-Organic Frameworks.

ABSTRACT: In this contribution, the coordination bond is investigated in a 2D metal-organic framework consisting of nickel and 7,7,8,8-tetracyanoquinodimethane (TCNQ) on a Ag(100) substrate. Using angle-resolved photoemission experiments supported by density functional theory calculations, the bonding is characterized as a result of the hybridisation between the ligand orbitals and the metal d-states. Unambiguous experimental fingerprints are presented for such a mechanism by revealing the splitting in energy of the frontier molecular orbitals into sets of bonding/antibonding states in the 2D metal-organic framework. Furthermore, a qualitative analysis of the energy level alignment is given for the transition metal inside the coordination environment and discuss the role of the network structure on

SUBMITTER: Brandstetter D 

PROVIDER: S-EPMC12713051 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature