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. © 2009 American Chemical Society.
| Original language | English |
|---|---|
| Pages (from-to) | 537-545 |
| Journal | ACS Nano |
| Volume | 3 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 24 Mar 2009 |
| Externally published | Yes |
Bibliographical note
Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].Research Keywords
- Density functional theory
- High magnetic moments
- Nanomagnetism
- Sandwich clusters and nanowires