Reddy Indukuru Ramesh, Tarafder Kartick
Department of Physics, National Institute of Technology Karnataka, Srinivasnagar, Surathkal, Mangalore 575025, India.
ACS Omega. 2020 Sep 14;5(38):24520-24525. doi: 10.1021/acsomega.0c02992. eCollection 2020 Sep 29.
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 + 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.
在这项工作中，我们报道了一类新型过渡金属（TM）双核分子（TM = Cr、Mn、Fe、Co和Ni）的电子结构、自旋态和光学性质。通过使用密度泛函理论（DFT）计算获得的振动光谱对这些分子的稳定性进行了分析。根据分子在不同自旋态下的相对总能量差，预测了每个分子中四配位TM原子的基态自旋构型。采用DFT + 方法研究了每个分子精确的基态自旋构型。我们进一步进行了含时DFT计算以研究这些分子的光学性质。在大多数情况下，平面几何结构保持完整；因此，预计这些分子能很好地吸附并自组装在金属基底上。此外，这些分子的光学表征表明吸收光谱在蓝光波长范围内有一个大峰；因此，它可能适用于先进的光电器件应用。我们的工作推动了分子自旋电子学和光电子学领域中TM双核分子的进一步计算和实验研究。
