Structure Selection Based on High Vertical Electron Affinity for Clusters
Physical Review Letters, 2012•APS
We study the structure and electronic properties of (TiO 2) 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 Ti 3+ site. The selectivity for highly reactive clusters may be
exploited for applications in catalysis.
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 Ti 3+ site. The selectivity for highly reactive clusters may be
exploited for applications in catalysis.
We study the structure and electronic properties of 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 site. The selectivity for highly reactive clusters may be exploited for applications in catalysis.
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