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Structural, electronic, and magnetic properties of TMZn11O12 and TM2Zn10O12 clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) by Qian Chen; Jinlan Wang is a Physics and Astronomy article available to read on EtoBox.
What is Structural, electronic, and magnetic properties of TMZn11O12 and TM2Zn10O12 clusters (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) about?
We investigate the structural, electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped (ZnO) 12 clusters (TMZn 11 O 12 and TM 2 Zn 10 O 12 ) by using density functional theory approach. All the substitutional doping clusters are of high stability and remain quasi-cage structures with the exception of Ti 2 Zn 10 O 12 and V 2 Zn 10 O 12 . The doped TMZn 11 O 12 clusters are magnetic except TM = Ti, whereas the TM 2 Zn 10 O 12 clusters are either antiferromagnetic or paramagnetic, suggesting that concentration of TM dopant has great influence on the magnetism of the ZnO-based nanostructures. The magnetic behavior is understood from charge-transfer model and partial density of states.
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- Author
- Qian Chen; Jinlan Wang
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2009
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)