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 ca

SUBMITTER: Reddy IR 

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

REPOSITORIES: biostudies-literature