Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters

Abstract

AbstractThe growth law, electronic properties and spectra of (n = 2–18; λ = 0, ±1) clusters have been examined by density functional theory (DFT) and an unbiased structure prediction method. Extensive geometry optimizations have been executed and show that the global minimum structures of clusters have a distinct growth law when n is 8–18. For n = 8–13 and 14–18, the iron atoms grow around a decahedral and icosahedral iron cluster core, respectively. Based on the present ground states, the calculated electronic parameters are in line with the experimental values. The thermal stability of charged iron cluster is higher than that of neutral iron cluster. The octahedral and icosahedral clusters are more stable than their neighbors. The former has low chemical activity and may be a superatom. The magnetic moment of Fe atom weakens in the cluster. The UV spectra, photoelectron spectra (PES) and infrared and Raman spectra of the clusters have been predicted and the global minimum structures of the clusters are determined by comparing the theoretical PES with the experimental results.