Investigation of Structures, Stability, and Electronic and Magnetic Properties of InnSnnClusters Using Density‐Functional Theory

Abstract

Clusters are essential to study the properties of nanomaterials, as they yield interesting molecular and bulk properties with a wide range of applications in nanomaterials. Herein, the ground‐state structure, average binding energy (Eb), fragmentation energy (ΔE), second‐order energy difference (Δ2E), highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gap, vertical ionization potential (VIP), vertical electron affinity (VEA), and charge transfer of InnSnn(n = 2–12) clusters are evaluated using density functional theory (DFT). The results show that Sn atoms accumulate and are encapsulated by peripheral In atoms. TheEbof InnSnnclusters is stabilized up ton = 7. The ΔE, Δ2E, HOMO–LUMO gap, VIP, and VEA exhibit pronounced odd–even oscillations, and the changing trends are consistent, indicating that the odd InnSnnclusters are stable. Furthermore, the charge is transferred from the In atoms to the Sn atoms. The charge transfer is observed between the 5sand 5pstates of In and Sn atoms, resulting insphybridization. The density of states analysis reveals that InnSnnclusters tend to transition from insulators to metals. The magnetic moments of the In and Sn atoms in the odd InnSnnclusters mainly originate from the 5pstates.