Abstract
Using density functional theory calculations, we demonstrate that one-dimensional bimetallic molecular ferromagnets (FeCpMCp)(infinity) (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: (Fe(0)Cp(-1)V(+2)Cp(-1))(infinity). 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)(FeCp(2))(n+1) (n = 1-4) clusters, which is supported unambiguously with time-of-flight mass spectroscopy data.
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