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나노물질 및 화학반응 연구단
나노물질 및 화학반응 연구단
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Structural Dynamics of Bismuth Triiodide in Solution Triggered by Photoinduced Ligand-to-Metal Charge Transfer

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Title
Structural Dynamics of Bismuth Triiodide in Solution Triggered by Photoinduced Ligand-to-Metal Charge Transfer
Author(s)
Eun Hyuk Choi; Doo-Sik Ahn; Sungjun Park; Changwon Kim; Chi Woo Ahn; Siin Kim; Minseo Choi; Cheolhee Yang; Tae Wu Kim; Hosung Ki; Jungkweon Choi; Martin Nors Pedersen; Michael Wulff; Jeongho Kim; Hyotcherl Ihee
Publication Date
2019-03
Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.10, no.6, pp.1279 - 1285
Publisher
AMER CHEMICAL SOC
Abstract
Bismuth triiodide, BiI 3 , is one of the simplest bismuth halides, which have recently attracted considerable attention because of their promising properties. Here, we investigate the structural dynamics of a photoinduced reaction of BiI 3 in solution phase using time-resolved X-ray liquidography (TRXL) and density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The photoreaction was initiated by excitation at 400 nm, which corresponds to the ligand-to-metal charge-transfer transition. The detailed structures and kinetic profiles of all relevant intermediate species from the TRXL data show that the trigonal planar structure of BiI 3 , which is predicted to be the most stable structure of the lowest excited state by TDDFT calculation, was not observed, and the photoreaction proceeds via two parallel pathways within the time resolution of 100 ps: (i) isomer formation to produce iso-BiI 2 -I, which relaxes back to the ground-state structure, and (ii) dissociation into BiI 2 · and I· radicals, which nongeminately recombine to generate ground-state BiI 3 and I 2 . © 2019 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/5888
ISSN
1948-7185
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > Journal Papers (저널논문)
Files in This Item:
J. Phys. Chem. Lett. 2019, 10, 1279−1285.pdfDownload

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