Abstract
Vanadium-benzene cluster anions, VnBzn +1- (Bz = C6H6) were generated by laser ablation and supersonic jet methods, and studied using photoelectron spectroscopy. The density functional theory was employed to compute their geometric and electronic structures. It is concluded that the V nBzn+1- anions exhibit multiple-decker sandwich structures similar to their corresponding neutrals, and the adiabatic electron affinity increases with the cluster size. Our computation shows that the excess electron of the anion occupies the d orbitals of the vanadium atoms and that it is delocalized one-dimensionally. Furthermore, a very large HOMO-LUMO gap difference between majority and minority spin orbitals is observed for both the neutrals and the anions, and the V nBzn+10/- clusters are found to be completely spin-polarized. These facts confirm the possibility of using V nBzn+1 clusters as spin filters.
| Original language | English |
|---|---|
| Article number | 224305 |
| Journal | Journal of Chemical Physics |
| Volume | 137 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 2012 Dec 14 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, VnBzn+1 - (n = 1-5). / Masubuchi, Tsugunosuke; Ohi, Katsuya; Iwasa, Takeshi; Nakajima, Atsushi.
In: Journal of Chemical Physics, Vol. 137, No. 22, 224305, 14.12.2012.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, VnBzn+1 - (n = 1-5)
AU - Masubuchi, Tsugunosuke
AU - Ohi, Katsuya
AU - Iwasa, Takeshi
AU - Nakajima, Atsushi
PY - 2012/12/14
Y1 - 2012/12/14
N2 - Vanadium-benzene cluster anions, VnBzn +1- (Bz = C6H6) were generated by laser ablation and supersonic jet methods, and studied using photoelectron spectroscopy. The density functional theory was employed to compute their geometric and electronic structures. It is concluded that the V nBzn+1- anions exhibit multiple-decker sandwich structures similar to their corresponding neutrals, and the adiabatic electron affinity increases with the cluster size. Our computation shows that the excess electron of the anion occupies the d orbitals of the vanadium atoms and that it is delocalized one-dimensionally. Furthermore, a very large HOMO-LUMO gap difference between majority and minority spin orbitals is observed for both the neutrals and the anions, and the V nBzn+10/- clusters are found to be completely spin-polarized. These facts confirm the possibility of using V nBzn+1 clusters as spin filters.
AB - Vanadium-benzene cluster anions, VnBzn +1- (Bz = C6H6) were generated by laser ablation and supersonic jet methods, and studied using photoelectron spectroscopy. The density functional theory was employed to compute their geometric and electronic structures. It is concluded that the V nBzn+1- anions exhibit multiple-decker sandwich structures similar to their corresponding neutrals, and the adiabatic electron affinity increases with the cluster size. Our computation shows that the excess electron of the anion occupies the d orbitals of the vanadium atoms and that it is delocalized one-dimensionally. Furthermore, a very large HOMO-LUMO gap difference between majority and minority spin orbitals is observed for both the neutrals and the anions, and the V nBzn+10/- clusters are found to be completely spin-polarized. These facts confirm the possibility of using V nBzn+1 clusters as spin filters.
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U2 - 10.1063/1.4769776
DO - 10.1063/1.4769776
M3 - Article
C2 - 23249001
AN - SCOPUS:84871192517
VL - 137
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 22
M1 - 224305
ER -