Structural properties and aromaticity of rare-earth doped tin cluster anion: MSn9− (M = Sc, Y, La)

Abstract

Doping rare earth elements into clusters can significantly improve the performance and application value of the materials. The structure, bonding properties, stability, and aromaticity of MSn9− (M = Sc, Y, La) have been investigated using density-functional theory. The global minimum structure of these clusters is determined to be the addition of a triangle to the vertex position of a pentagonal bipyramid. Ab initio molecular dynamics simulations are used to demonstrate the thermal stability of the structure. Bonding analyses indicate the presence of ionic bonding and covalent bonding. Iso-chemical shielding surfaces and the gauge-including magnetically induced currents indicate that MSn9− clusters are significantly aromatic. This study provides a comprehensive understanding of tin-based nanomaterials, which is important for their design and synthesis.