A comparative DFT study of structural, electronic, thermodynamic, optical, and magnetic properties of TM (Ir, Pt, and Au) doped in small Tin (Sn<sub>5</sub>& Sn<sub>6</sub>) clusters
Aoly Ur Rahman, D. M. Saaduzzaman, Syed Mahedi Hasan, Md. Kabir Uddin Sikder
Abstract
The geometric, electronic, thermodynamic, optical, and magnetic properties of Sn5 and Sn6 clusters after doping with transition metals (TM) – Gold, Platinum, and Iridium have been investigated. This investigation has been performed by employing density functional theory with B3LYP hybrid functional using LanL2DZ and SDD basis sets. It was observed that Pristine Sn5 / Sn6 clusters gain more stability and effectiveness after doping transition metals in middle and side positions. The TM doped Sn5 clusters are more stable chemically and energetically than TM doped Sn6 clusters whereas Sn4-Au-M cluster is more stable than other clusters. Imaginary frequency was not found for Sn4-Au-M cluster according to IR spectroscopy study. So, this cluster can be found naturally and possesses magnetic susceptibility. Also, Au-M doped Sn5 cluster is spontaneous and more stable thermodynamically. Due to preferable structural, electronic, thermodynamic, and magnetic properties, the optically active Sn4-Au-M cluster could be suitable for technological applications.