Quantum-Chemical Modeling of Dispersed Systems with the Yttrium Aluminum Garnet Base

IF 0.9 4区化学 Q4 CHEMISTRY, PHYSICAL

High Energy Chemistry Pub Date : 2024-07-23 DOI:10.1134/s0018143924700322

S. D. Plekhovich, A. D. Plekhovich, A. M. Kut’in, E. E. Rostokina, A. V. Budruev, T. Yu. Biryukova

引用次数: 0

Abstract

The laser material Y₃Al₅O₁₂ (YAG), originally known in the form of a single crystal, has become widespread and widely commercialized in the form of optical ceramics. The desire to expand by the size effect the functionality of materials made from nanocrystals actualizes studying the influence of their structure on the optical (vibrational and electronic) and other properties of new promising materials with the YAG base, including glass ceramics. In this work, models of crystalline yttrium aluminum garnet fragments have been calculated using the DFT/uPBEPBE/SDD, DFT/uPBEPBE/lanl2DZ, and DFT/uB3PW91/SDD methods. Infrared spectra have been calculated using the DFT/uPBEPBE/lanl2DZ method, and absorption bands at calculated wave numbers have been correlated with the measured ones. The electronic absorption spectrum and level energies have been calculated using the DFT/RB3PW91/SDD method.

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钇铝石榴石基分散系统的量子化学建模

摘要激光材料 Y3Al5O12（YAG）最初是以单晶体形式存在的，现在已经以光学陶瓷的形式普及并广泛商业化。人们希望通过尺寸效应扩大纳米晶体材料的功能，因此需要研究其结构对 YAG 基新材料（包括玻璃陶瓷）的光学（振动和电子）及其他性能的影响。在这项工作中，使用 DFT/uPBEPBE/SDD、DFT/uPBEPBE/lanl2DZ 和 DFT/uB3PW91/SDD 方法计算了晶体钇铝石榴石碎片的模型。使用 DFT/uPBEPBE/lanl2DZ 方法计算了红外光谱，并将计算波数处的吸收带与测量波数处的吸收带进行了关联。使用 DFT/RB3PW91/SDD 方法计算了电子吸收光谱和电平能。

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来源期刊

High Energy Chemistry 化学-物理化学

CiteScore

1.50

自引率

28.60%

发文量

审稿时长

6-12 weeks

期刊介绍： High Energy Chemistry publishes original articles, reviews, and short communications on molecular and supramolecular photochemistry, photobiology, radiation chemistry, plasma chemistry, chemistry of nanosized systems, chemistry of new atoms, processes and materials for optical information systems and other areas of high energy chemistry. It publishes theoretical and experimental studies in all areas of high energy chemistry, such as the interaction of high-energy particles with matter, the nature and reactivity of short-lived species induced by the action of particle and electromagnetic radiation or hot atoms on substances in their gaseous and condensed states, and chemical processes initiated in organic and inorganic systems by high-energy radiation.