A comparative DFT study of structural, electronic, thermodynamic, optical, and magnetic properties of TM (Ir, Pt, and Au) doped in small Tin (Sn₅ & Sn₆) clusters

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.

KEYWORDS:

• Transition metal
• Sn cluster
• TM doped Sn cluster
• DFT

Disclosure statement

No potential conflict of interest was reported by the author(s).