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

Xiuyun Zhang, Jinlan Wang, Yi Gao, Xiao Cheng Zeng

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)537-545
Number of pages9
JournalACS Nano
Volume3
Issue number3
DOIs
Publication statusPublished - Mar 24 2009

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Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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