Abstract
The photoelectron spectra of bimetallic, mass-selected Nb nCo- clusters (n = 3-15) measured at 4.66eV photon energy are reported. The electronic structure changes of the binary clusters are discussed in comparison with the electronic structures of pure Nb n- clusters as a function of size evolution. Spectroscopic parameters like electron affinities (EAs) and vertical detachment energies (VDEs) are determined. The addition of one Co atom to the Nb n cluster core significantly perturbs the electronic structures of pure Nbn clusters at small cluster sizes. Electronic state merging can be explained by hybridization of Co 3d and 4s as well as Nbn 4d-derived valence orbitals. Tentative geometric structure postulations are carried out revealing the influence of the incoming Co atom toward the intact Nbn cluster core. In strong contrast to pure Nbn clusters, a highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap closing of NbnCo at n = 6 indicates a bulk-like evolution of electronic structures induced by charge transfer of Co 3d electrons.
| Original language | English |
|---|---|
| Pages (from-to) | 77-82 |
| Number of pages | 6 |
| Journal | International Journal of Mass Spectrometry |
| Volume | 229 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 2003 Sep 1 |
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Keywords
- Band gap shifting
- Electron affinity
- HOMO-LUMO gap
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
Cite this
Band gap shiftings in Co-doped Nbn (n = 3-15) clusters : Influence of Co 3d electrons on the electronic structure. / Pramann, Axel; Koyasu, Kiichirou; Nakajima, Atsushi; Kaya, Koji.
In: International Journal of Mass Spectrometry, Vol. 229, No. 1-2, 01.09.2003, p. 77-82.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Band gap shiftings in Co-doped Nbn (n = 3-15) clusters
T2 - Influence of Co 3d electrons on the electronic structure
AU - Pramann, Axel
AU - Koyasu, Kiichirou
AU - Nakajima, Atsushi
AU - Kaya, Koji
PY - 2003/9/1
Y1 - 2003/9/1
N2 - The photoelectron spectra of bimetallic, mass-selected Nb nCo- clusters (n = 3-15) measured at 4.66eV photon energy are reported. The electronic structure changes of the binary clusters are discussed in comparison with the electronic structures of pure Nb n- clusters as a function of size evolution. Spectroscopic parameters like electron affinities (EAs) and vertical detachment energies (VDEs) are determined. The addition of one Co atom to the Nb n cluster core significantly perturbs the electronic structures of pure Nbn clusters at small cluster sizes. Electronic state merging can be explained by hybridization of Co 3d and 4s as well as Nbn 4d-derived valence orbitals. Tentative geometric structure postulations are carried out revealing the influence of the incoming Co atom toward the intact Nbn cluster core. In strong contrast to pure Nbn clusters, a highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap closing of NbnCo at n = 6 indicates a bulk-like evolution of electronic structures induced by charge transfer of Co 3d electrons.
AB - The photoelectron spectra of bimetallic, mass-selected Nb nCo- clusters (n = 3-15) measured at 4.66eV photon energy are reported. The electronic structure changes of the binary clusters are discussed in comparison with the electronic structures of pure Nb n- clusters as a function of size evolution. Spectroscopic parameters like electron affinities (EAs) and vertical detachment energies (VDEs) are determined. The addition of one Co atom to the Nb n cluster core significantly perturbs the electronic structures of pure Nbn clusters at small cluster sizes. Electronic state merging can be explained by hybridization of Co 3d and 4s as well as Nbn 4d-derived valence orbitals. Tentative geometric structure postulations are carried out revealing the influence of the incoming Co atom toward the intact Nbn cluster core. In strong contrast to pure Nbn clusters, a highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap closing of NbnCo at n = 6 indicates a bulk-like evolution of electronic structures induced by charge transfer of Co 3d electrons.
KW - Band gap shifting
KW - Electron affinity
KW - HOMO-LUMO gap
UR - http://www.scopus.com/inward/record.url?scp=0041760853&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0041760853&partnerID=8YFLogxK
U2 - 10.1016/S1387-3806(03)00258-6
DO - 10.1016/S1387-3806(03)00258-6
M3 - Article
AN - SCOPUS:0041760853
VL - 229
SP - 77
EP - 82
JO - International Journal of Mass Spectrometry
JF - International Journal of Mass Spectrometry
SN - 1387-3806
IS - 1-2
ER -