Deformation and thermodynamic instability of a C84 fullerene cage

Quantum chemical calculations of electronic and geometric structures were performed for molecules of 24 isomers of C84 fullerenes obeying the isolated pentagons rule. The reasons for the instability of isomers not obtained experimentally were established, and the possibility of obtaining some of them was proven. It was shown that the deformation of hexagons and pentagons is the most important geometric parameter directly connected with the thermodynamic instability of fullerenes having closed shells, reflecting the local strain of the molecules.