The Structure, Stability and Electronic Properties of Sn _nAl _n ( <i>N</i>=1-12) Clusters are Studied by Density Functional Theory

• DOI: 10.2139/ssrn.4533468
• Publication Date: 2023-08-09T19:05:05Z
• Authors: Wei Zhang; Huan Zhang; Kai Wang; Li Yifu; Xiuming Chen; Bin Yang; Baoqiang Xu; Chen Chen; Kailiang Yao

In this paper, the ground state structure, average binding energy (Eb), dissociation (ΔE), second-order difference (Δ2E), highest occupied molecular orbital and lowest unoccupied (HOMO-LUMO) gap, vertical ionization potential (VIP), electron affinity (VEA) charge transfer of SnnAln (n=2-12) clusters were evaluated by density functional theory (DFT). The results show that with increase cluster size n, Al atoms aggregate in geometric center cluster, Sn encapsulate periphery cluster. is transferred from atom to atom. variation trends ΔE, Δ2E, HOMO-LUMO VIP VEA are consistent, there some odd-even oscillations, but fluctuate significantly after n≥9. As n increases, chemical stability becomes worse. This study can analyze interaction between at atomic level, explain segregation phenomenon growth tin-rich phase whiskers during preparation tin-aluminum alloys.