Abstract
Structural and magnetic properties of multidecker sandwich clusters TM(n)(ferrocene)(n+1) [TM = V, Ti, Sc, Mn, ferrocene=FeCp(2), n = 1-3] and corresponding one-dimensional sandwich nanowires (n = infinity) are studied by means of gradient-corrected density functional theory. The TM(n)(FeCp(2))(n+1) clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TM(n)(FeCp(2))(n+1) (TM = V, Ti, Mn) increases linearly with the size n. More strikingly, Ti(n)(FeCp(2))(n+1) and V(n)(FeCp(2))(n+1) (n = 1-3) exhibit high magnetic moments 4, 8, 12 mu(B) and 1, 6, 11 mu(B), respectively. In contrast, Sc(n)(FeCp(2))(n+1) clusters are paramagnetic. The [TM(FeCp(2))](infinity) sandwich nanowires are ferromagnetic semiconductors whose band gap is 0.361, 0.506, 0.51, and 1.310 eV, respectively, for TM = Ti, Sc, V, and Mn. Among the four sandwich nanowires, [V(FeCp(2))](infinity) nanowire possesses the highest magnetic moment (5 mu(B)) per unit cell.
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