Theoretical study of (TM)FeO 3 (TM = 3d transition metals) molecular clusters
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RESEARCH PAPER
Theoretical study of (TM)FeO3 (TM = 3d transition metals) molecular clusters Abdul Majid & Sunbul Zahid & Salah Ud-Din Khan & Shahab Ud-Din Khan
Received: 5 February 2020 / Accepted: 21 April 2020 # Springer Nature B.V. 2020
Abstract Time-dependent density functional theory– based calculations were carried out to comprehensively investigate the structural, electronic, and optoelectronic properties of series of molecular clusters (TM)FeO3 (with TM = 3d elements). The structures were studied at different levels of theory to explore the electronic energy levels, charge transfer analysis, and UV-Vis excitation spectra. In order to predict viable charge states and ordering of TM moments, the calculations were performed at different spin values to consider lowspin and high-spin configurations. The magnetic moments of the series of clusters in most stable configuration increased for the clusters with Sc to Fe and then decreased to Zn. The calculated values of magnetic moment and binding energy of the clusters show nearly a reciprocal trend. The substitution of TM, in order of increasing atom number from Sc to Zn, appeared to modify the optical response and shifted the absorption
A. Majid (*) : S. Zahid Department of Physics, University of Gujrat, Gujrat 50700, Pakistan e-mail: [email protected] S. U.
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