Ab Initio Study of Structural and Magnetic Properties of TM n(ferrocene) n+1 (TM = Sc, Ti, V, Mn) sandwich clusters and nanowires(n=∞)

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Original languageEnglish
Pages (from-to)537-545
Journal / PublicationACS Nano
Issue number3
Publication statusPublished - 24 Mar 2009
Externally publishedYes


Structural and magnetic properties of multidecker sandwich clusters TM n(ferrocene) n+1 [TM=V, Ti, Sc, Mn, ferrocene=FeCp2, n=1-3] and corresponding one-dimensional sandwich nanowires (n=∞) are studied by means of gradient-corrected density functional theory. The TMn(FeCp2) n+1 clusters are highly stable polyferrocene-like sandwich structures due to strong Fe-Cp interaction. The total magnetic moment of TMn(FeCp2) n+1 (TM=V, Ti, Mn) increases linearly with the size n. More strikingly, Tin(FeCp2) n+1 and Vn(FeCp2) n+1 (n= 1-3) exhibit high magnetic moments 4, 8, 12 μB and 1, 6, 11 μB, respectively. In contrast, Sc n(FeCp2) n+1 clusters are paramagnetic. The [TM(FeCp2)]∞ 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(FeCp2)]∞ nanowire possesses the highest magnetic moment (5 μB) per unit cell. © 2009 American Chemical Society.

Research Area(s)

  • Density functional theory, High magnetic moments, Nanomagnetism, Sandwich clusters and nanowires

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