Dmitruk Igor, Vikhrova Yelyzaveta, Dmytruk Andriy, Berezovska Nataliya, Barnakov Yuri, Vartik Polina, Belosludov Rodion V
Faculty of Physics, National Taras Shevchenko University of Kyiv, 64/13 Volodymyrska Street, Kyiv 01601, Ukraine.
Institute of Physics, National Academy of Sciences of Ukraine, Nauky Avenue, 46, Kyiv 03028, Ukraine.
ACS Omega. 2021 Oct 12;6(42):27711-27715. doi: 10.1021/acsomega.1c02864. eCollection 2021 Oct 26.
Small clusters of cesium-lead-iodide perovskites (CLIPs) have been prepared in the Na-X zeolite matrix and studied by means of spectroscopy and quantum chemical modeling. Regularity of pores in single crystals of zeolite assures the formation of clusters of a certain size. By the first-principles quantum chemical calculations, we have determined that clusters CsPbI, CsPbI, and probably CsPbI with a size of 0.74, 1.29, and 1.36 nm, respectively, have elevated stability compared to other species, and they fit into the pores of Na-X zeolite. Electronic energy spectra of these clusters have been calculated and compared with experimentally measured ones.
已在Na-X沸石基质中制备了小簇的铯-铅-碘化物钙钛矿（CLIPs），并通过光谱学和量子化学建模进行了研究。沸石单晶中孔的规则性确保了一定尺寸簇的形成。通过第一性原理量子化学计算，我们确定尺寸分别为0.74、1.29和1.36 nm的CsPbI₃、Cs₂PbI₄簇，可能还有Cs₃PbI₅簇，与其他物种相比具有更高的稳定性，并且它们适合Na-X沸石的孔。已计算出这些簇的电子能谱，并与实验测量的能谱进行了比较。
