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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 From the Understanding to the Design of Photochromic Sulfur-Doped Sodalites by a Combined Computational and Experimental Approach.

2019년 2월 1일 15시 36분 46초
PHYS.P-104 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 19일 (금요일) 11:00~12:30
Physical Chemistry
저자 및
Antton Curutchet, Mika Lastusaari1, Eunkyoung Kim2, Tangui Le Bahers3,*
University Claude Bernard Lyon 1, Laboratory of Chemistry of ENS Lyon, France
1University of Turku, Department of Chemistry, Finland
2Department of Chemical and Biomolecular Engineerin, Yonsei University, Korea
3RIF2M-UMI2BFUEL/CNRS/Yonsei University, - University Claude Bernard Lyon 1 / Laboratory of Chemistry of ENS Lyon, France
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승인 2건

Photochromic materials are deeply investigated experimentally and theoretically because of their numerous possible high-tech applications going from adaptive glasses to optical memory. Geologists have known for almost one century the existence of natural photochromic minerals of the sodalite family. Although the community is trying to develop new type of photochromic materials, almost no efforts were devoted to understand and develop these photochromic minerals known in geology for a long time. In this presentation, we will start from the natural sulphur-doped sodalite mineral formula to understand its spectroscopic properties. By combining periodic boundary conditions and embedded cluster-type approaches, we bring a theoretical overview of the photochromism mechanism. Our TD-DFT calculations of sodalite systems containing electrons trapped into chlorine vacancies (called F-center) showed absorption spectrum and a simulated color in agreement with experiment. TD-DFT and post-Hartree-Fock calculations were also operated on S22- containing systems in order to determine the exact mechanism of coloration and discoloration, supporting that the key step is a direct through space charge-transfer between S22- ion and a chlorine vacancy.[1] The bleaching activation energy of 0.3 eV obtained from the quantum chemical calculations is now confirmed experimentally based on a new experimental protocol designed to measure this activation energy [2]. Based on these results, we successfully proposed a way to tune the wavelength of coloration of the artificial sodalites proving that these materials can be easily synthetized and designed for specific applications.[2] References [1] Inorg. Chem. 56, 414 (2017). [2] Mater. Horizons 5, 569 (2018).