Vypocty enkapsulace kovu alkalickych zemin v C-74: relativni termodynamicke vytezky

Abstrakt

DFT vypocty Be@C-74, Mg@C-74, Ca@C-74, Sr@C-74 and Ba@C-74

Klíčová slova

• endohedral fullerences
• C-74
• alkaline earth metals
• computed temperature development
• sm-containing metallofullerenes
• spectroscopic characterization
• endohedral metallofullerenes
• isomers
• fullerenes
• ca-at-c-74
• cage
• ba-at-c-74
• separation