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Do anionic titanium dioxide nano‐clusters reach bulk band gap? A density functional theory study
Author(s) -
Qu ZhengWang,
Zhu Hui
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21488
Subject(s) - density functional theory , excitation , electron affinity (data page) , chemistry , x ray photoelectron spectroscopy , ion , band gap , titanium dioxide , chemical physics , titanium , spectral line , oxide , electronic structure , atomic physics , computational chemistry , molecular physics , materials science , molecule , physics , nuclear magnetic resonance , organic chemistry , optoelectronics , quantum mechanics , astronomy , metallurgy
Abstract The electronic properties of both neutral and anionic (TiO 2 ) n ( n = 1–10) clusters are investigated by extensive density functional theory calculations. The predicted electron detachment energies and excitation gaps of anionic clusters agree well with the original experimental anion photoelectron spectra (APES). It is shown that the old way to analyze APES tends to overestimate vertical excitation gaps (VGA) of large anionic clusters, due to the nature of multiple electronic origins for the higher APES bands. Moreover, the VGA of anionic TiO 2 clusters are evidently smaller than those of neutral clusters, which may also be the case for other metal oxide clusters with high electron affinity. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010