Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules Vn(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire

Abstract

Using density functional theory calculations, we demonstrate that one-dimensional bimetallic molecular ferromagnets (FeCpMCp)_∞ (M = Sc, Ti, V, Cr and Mn, Cp = cyclopentadienyl) exhibit significant enhancement in local and global atomic magnetic moments as well as relatively large spin-polarization energy as compared to their monometallic counterparts. These yield an unusual charge configuration for one of the wires: (Fe⁰Cp⁻¹V⁺²Cp⁻¹)_∞. Hückel's rule and double-exchange interaction model are used to illustrate the details of local charge transfer and long-range ferromagnetic order. We then propose a growth mechanism for V_n(FeCp₂)_(n+1) (n = 1–4) clusters, which is supported unambiguously with time-of-flight mass spectroscopy data.