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Structure Selection Based on High Vertical Electron Affinity for TiO 2 Clusters

2012; American Physical Society; Volume: 108; Issue: 10 Linguagem: Inglês

10.1103/physrevlett.108.106801

1092-0145

Noa Marom, Minjung Kim, James R. Chelikowsky,

Advanced Photocatalysis Techniques

We study the structure and electronic properties of (TiO2)(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.