Repository: Freie Universit├Ąt Berlin, Math Department

Do Anionic Titanium Dioxide Nano-Clusters Reach Bulk Band Gap? A Density Functional Theory Study

Qu, Z.-W. and Zhu, H. (2010) Do Anionic Titanium Dioxide Nano-Clusters Reach Bulk Band Gap? A Density Functional Theory Study. J. Comp. Chem., 31 (10). pp. 2038-2045.

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Official URL: http://dx.doi.org/10.1002/jcc.21488

Abstract

The electronic properties of both neutral and anionic (TiO2)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 TiO2 clusters are evidently smaller than those of neutral clusters, which may also be the case for other metal oxide clusters with high electron affinity.

Item Type:Article
Subjects:Physical Sciences > Chemistry > Physical Chemistry
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:822
Deposited By: BioComp Admin
Deposited On:18 Feb 2010 12:27
Last Modified:03 Mar 2017 14:40

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