Синглет-триплетне розщеплення етилену при взаємодії з поверхнею Cu(100) і малими кластерами міді

• Date: 2015
• Main Authors: Bondarchuk, S. V., Minaev, B. F.
• Format: Article
• Language: Russian
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2015
• Subjects: триплетні π-нуклеофіли; комплекси мідь-етилен; модель Дьюара-Чата-Дункансона; DFT; QTAIM
• Online Access: https://www.cpts.com.ua/index.php/cpts/article/view/314
• Journal Title: Chemistry, Physics and Technology of Surface

The ethylene complexes with the copper atom, copper cluster Cu2, and the Cu(100) surface have been studied using density functional theory. It has been found that ethylene possesses three main type of bonding, namely, mono-?, mono-? and di-?. Ethylene does form the mono-?-bonded complex with the cop...