Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal –organic framework

Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00662C, PaperHan Wang, Gregory M. Su, Brandon R. Barnett, Walter S. Drisdell, Jeffrey R. Long, David Prendergast We simulated XAS with LR-TDDFT for Cu2+/Cu+ in MOF CuI-MFU-4l and revealed a larger 2p core-exciton binding energy for Cu2+, finding that corrections with self-consistent excited-state total energy differences provide accurate XAS peak alignment. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 5, 2024 Category: Chemistry Authors: Han Wang Source Type: research