Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal–organic framework
- 4 April 2024
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 26 (15) , 11980-11987
Abstract
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.Keywords
Funding Information
- U.S. Department of Energy (DE-AC02-05CH11231 (FWP number CH19DRI01), DE-SC0019992, Gas Phase Chemical Physics program)
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