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4. Structure Selection Based on High Vertical Electron Affinity for Ti02 Clusters.

Author

Marom, Noa, Kim, Minjung, and Chelikowsky, James R.

Subjects
*TITANIUM dioxide, *MICROCLUSTERS, *ELECTRON affinity, *PERTURBATION theory, *PHOTOEMISSION, *ANIONS, *ISOMERS
Abstract

We study the structure and electronic properties of (Ti02)2-10 clusters by using basin hopping based on density functional theory, combined with many-body perturbation theory. We show that in photoemission experiments performed on anions isomers with high electron affinity are selectively observed rather than those with the lowest energy. These isomers possess a highly reactive Ti3+ site. The selectivity for highly reactive clusters may be exploited for applications in catalysis. [ABSTRACT FROM AUTHOR]

Published
2012
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