Властивості вуглецевих нанокластерів гексагональної форми

• Date: 2013
• Main Authors: Karpenko, O. S., Lobanov, V. V., Kartel, N. T.
• Format: Article
• Language: English
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2013
• Online Access: https://www.cpts.com.ua/index.php/cpts/article/view/214
• Journal Title: Chemistry, Physics and Technology of Surface

Equilibrium spatial structures of hexagon-shaped carbon nanoclusters (CNC) of С6–С216 size in the electronic ground-states were calculated by means of a density functional theory method (B3LYP, basis set 6-31 G**). Some relevant features were revealed:- С6 and С24 CNCs are ground-state singlets, С54...