Квантовохімічне моделювання структури та властивостей нанокластерів SnO2

• Date: 2021
• Main Authors: Filonenko, O. V., Grebenyuk, A. G., Lobanov, V. V.
• Format: Article
• Language: English
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2021
• Subjects: кристалічна структура SnO2; термохімія твердого тіла; теорія функціоналу густини; кластерна модель
• Online Access: https://www.cpts.com.ua/index.php/cpts/article/view/598
• Journal Title: Chemistry, Physics and Technology of Surface

By the method of density functional theory with exchange-correlation functional B3LYP and basis set 3?21G (d), the structural and energy characteristics have been considered of the molecular models of SnO2 nanoclusters of different size and composition with the number of Sn atoms from 1 to 10. Incom...