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The investigation of NbO 2 and Nb 2 O 5 electronic structure by XPS, UPS and first principles methods
Author(s) -
Weibin Zhang,
Weidong Wu,
Xueming Wang,
Xinlu Cheng,
Dawei Yan,
Changle Shen,
Liping Peng,
Yuying Wang,
Li Bai
Publication year - 2013
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.5253
Subject(s) - natural bond orbital , x ray photoelectron spectroscopy , electronic structure , niobium , ultraviolet photoelectron spectroscopy , valence (chemistry) , density functional theory , chemistry , analytical chemistry (journal) , materials science , crystallography , computational chemistry , nuclear magnetic resonance , physics , metallurgy , organic chemistry , chromatography
In this paper, the electronic structures of NbO 2 and Nb 2 O 5 are theoretically and experimentally analyzed. The oxides in the samples are mainly consisted of NbO 2 and NbO, whereas the outmost layer of the samples is NbO 2 . After exposure to air, the outermost layer on all niobium samples is Nb 2 O 5 . The photoelectrons from the first 2–4 Å contribute to the spectra, so the valence band structure of NbO 2 and Nb 2 O 5 can be confirmed from ultraviolet photoelectron spectroscopy (UPS). By comparing the UPS with density of state results, the electronic structure of NbO 2 and Nb 2 O 5 can be distinguished from each other, and then the electronic structure was deconvoluted into several electronic states. The agreement between experimental result and theory is, in the best case, satisfactory. Copyright © 2013 John Wiley & Sons, Ltd.