Author/Authors :
Sun، نويسنده , , Mei-Ling and Slanina، نويسنده , , Zden?k and Lee، نويسنده , , Shyi-Long and Uhl?k، نويسنده , , Filip، نويسنده ,
Abstract :
The complete set of seven isolated-pentagon-rule isomers of C80 is described by the AM1 quantum-chemical method, and their energetics is also checked by the SAM1 computations. Considerable temperature effects on the relative stabilities in the system are reported. The ground-state structure is a D5d isomer but a supposed synthetic conditions a structure of a D2 symmetry is the most populated one.
