S. D. Plekhovich, A. D. Plekhovich, A. M. Kut’in, E. E. Rostokina, A. V. Budruev, T. Yu. Biryukova
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Quantum-Chemical Modeling of Dispersed Systems with the Yttrium Aluminum Garnet Base
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.
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.