Band gap shiftings in Co-doped Nbn (n = 3-15) clusters: Influence of Co 3d electrons on the electronic structure

Axel Pramann, Kiichirou Koyasu, Atsushi Nakajima, Koji Kaya

Research output: Contribution to journalArticle

8 Citations (Scopus)

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 languageEnglish
Pages (from-to)77-82
Number of pages6
JournalInternational Journal of Mass Spectrometry
Volume229
Issue number1-2
DOIs
Publication statusPublished - 2003 Sep 1

Fingerprint

Electronic structure
Energy gap
electronic structure
Electrons
Molecular orbitals
electrons
Atoms
Electron affinity
Electronic states
Photoelectrons
Merging
Charge transfer
molecular orbitals
Photons
closing
electron affinity
detachment
atoms
photoelectrons
charge transfer

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 journalArticle

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