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 language | English (US) |
|---|---|
| Pages (from-to) | 537-545 |
| Number of pages | 9 |
| Journal | ACS Nano |
| Volume | 3 |
| Issue number | 3 |
| DOIs | |
| State | Published - Mar 24 2009 |
Keywords
- Density functional theory
- High magnetic moments
- Nanomagnetism
- Sandwich clusters and nanowires
ASJC Scopus subject areas
- General Materials Science
- General Engineering
- General Physics and Astronomy