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Theoretical Investigations of Electronic Structure and Magnetic and Optical Properties of Transition-Metal Dinuclear Molecules.

ABSTRACT: In this work, we have reported the electronic structure, spin state, and optical properties of a new class of transition-metal (TM) dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni). The stability of these molecules has been analyzed from the vibration spectra obtained by using density functional theory (DFT) calculations. The ground-state spin configuration of the tetra-coordinated TM atom in each molecule has been predicted from the relative total energy differences in different spin states of the molecule. The DFT + U method has been used to investigate the precise ground-state spin configuration of each molecule. We further performed time-dependent DFT calculations to study the optical properties of these molecules. The planar geometric structure remains intact in most of the cases; hence, these molecules are expected to be well adsorbed and self-assembled on metal substrates. In addition, the optical characterization of these molecules indicates that the absorption spectra have a large peak in the blue-light wavelength range; therefore, it could be suitable for advanced optoelectronic device applications. Our work promotes further computational and experimental studies on TM dinuclear molecules in the field of molecular spintronics and optoelectronics.

SUBMITTER: Reddy IR

PROVIDER: S-EPMC7528315 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Theoretical Investigations of Electronic Structure and Magnetic and Optical Properties of Transition-Metal Dinuclear Molecules.

Reddy Indukuru Ramesh IR Tarafder Kartick K

ACS omega 20200914 38

In this work, we have reported the electronic structure, spin state, and optical properties of a new class of transition-metal (TM) dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni). The stability of these molecules has been analyzed from the vibration spectra obtained by using density functional theory (DFT) calculations. The ground-state spin configuration of the tetra-coordinated TM atom in each molecule has been predicted from the relative total energy differences in different spin states of ...[more]

PMID: 33015469

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Project description:Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r2SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew-Burke-Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r2SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

Dataset Information

Theoretical Investigations of Electronic Structure and Magnetic and Optical Properties of Transition-Metal Dinuclear Molecules.

Publications

Theoretical Investigations of Electronic Structure and Magnetic and Optical Properties of Transition-Metal Dinuclear Molecules.

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