Частоти нормальних коливань кисню на поверхні силіцію (111)

• Date: 2014
• Main Authors: Terebinska, M. I., Lobanov, V. V., Grebenyuk, A. G.
• Format: Article
• Language: English
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2014
• Subjects: поверхня кремнію; адсорбція кисню; інфрачервоні спектри; метод теорії функціонала густини; кластерний підхід
• Online Access: https://www.cpts.com.ua/index.php/cpts/article/view/256
• Journal Title: Chemistry, Physics and Technology of Surface

The structure of molecular adsorption complex of O2 molecule on Si(111) face as well as those of the products of its further transformations up to formation of SiO4 - tetrahedron has been examined by means of density functional theory method (B3LYP, 6-31G**) within a cluster approach. Theoretically...