Speaker
Description
The intrusion of transition metals (TMs) into two-dimensional (2D) layers of organic molecules self-assembled over metallic substrates significantly affects the properties of the resulting metal-organic frameworks (MOFs). A previous study demonstrated the impactful effect of Ni adsorption on the geometrical arrangement and electronic properties of a 1,2,4,5-tetracyanobenzene (TCNB) monolayer deposited over Ag(100)
After establishing the equivalent geometrical arrangement of the three MOFs, a combined experimental and theoretical approach is applied to evaluate the electronic features near the Fermi level. Experimentally, photoelectron emission microscopy (PEEM) is employed to investigate the evolution of the band structure in the three MOFs relative to a monolayer of TCNB molecules on Ag(100). The experimental data suggest that the introduction of TMs induces the formation of new hybrid states, primarily with
To further interpret the experimental data, structural models of the three MOFs are optimized using DFT calculations based on the geometrical insights. The resulting density of states and band structures manifest strong agreement with the experimental data, confirming the formation of hybrid states and a predominantly
[1] D. Baranowski et al., ACS Nano 18, 19618 (2024)
[2] S. Mearini et al., Adv Sci, 2404667 (2024)