Theoretical Investigations of Electronic Structure, Magnetic and Optical Properties of Transition Metal-dinuclear Molecules

TL;DR

This paper uses density functional theory to study the electronic, magnetic, and optical properties of transition metal dinuclear molecules, revealing potential for blue-light applications and advancing understanding in molecular spintronics and optoelectronics.

Contribution

It provides detailed computational analysis of TM-dinuclear molecules' electronic and optical properties, including spin states, stability, and potential applications, based on DFT and DFT+U methods.

Findings

Large blue-light absorption peaks suggest suitability for blue-LEDs

Ground spin states predicted using DFT and DFT+U calculations

Stability analyzed through vibrational spectra

Abstract

The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex data\cite{kar_colour_2016}. The molecules were geometrically optimized in the gas phase and their stability were analyzed from vibrational spectra study using density functional theory (DFT) calculations. The ground spin state of the tetra-coordinated TM atom in the modeled molecules was predicted based on the relative energies between the possible spin states of the molecules. We further performed DFT+U calculations to investigate the precise ground state spin configuration of molecules. Interestingly, optical characterization of these molecules shows that the absorption spectra have a large peak in the blue-light wavelength range, therefore could be suitable for blue-LED application. Our work promotes further computational and experimental studies on TM-dinuclear molecules in field of molecular spintronics and optoelectronics.