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The geometric, electronic, thermodynamic, optical, and magnetic properties of Sn 5  and Sn 6  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 Sn 5  / Sn 6  clusters gain more stability and effectiveness after doping transition metals in middle and side positions. The TM doped Sn 5  clusters are more stable chemically and energetically than TM doped Sn 6  clusters whereas Sn 4 -Au -M  cluster is more stable than other clusters. Imaginary frequency was not found for Sn 4 -Au -M  cluster according to IR spectroscopy study. So, this cluster can be found naturally and possesses magnetic susceptibility. Also, Au -M  doped Sn 5  cluster is spontaneous and more stable thermodynamically. Due to preferable structural, electronic, thermodynamic, and magnetic properties, the optically active Sn 4 -Au -M  cluster could be suitable for technological applications.

phase transitions

A comparative DFT study of structural, electronic, thermodynamic, optical, and magnetic properties of TM (Ir, Pt, and Au) doped in small Tin (Sn 5  &amp; Sn 6 ) clusters