Computational treatment of alkaline earth encapsulations in C-74: Relative thermodynamic production abundances

Abstract

Density-functional theory calculations are presented for Be@C-74, Mg@C-74, Ca@C-74, Sr@C-74 and Ba@C-74 where C-74 is the IPR (isolated pentagon rule) cage. Their relative thermodynamic production yields at selected temperatures are evaluated using the c

Keywords

• 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