title: Structure selection based on high vertical electron affinity for TiO2 clusters.
abstract: 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.
authors.affiliation: Center for Computational Materials, Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA. noa@ices.utexas.edu
authors.forename: Noa
authors.initials: N
authors.lastname: Marom
authors.forename: Minjung
authors.initials: M
authors.lastname: Kim
authors.forename: James R
authors.initials: JR
authors.lastname: Chelikowsky