Vypocty energii izomeru C60F36

Abstrakt

Vypocety C60F36

Klíčová slova

• fluorofullerenes
• cluster energetics
• density-functional theory
• stability of fullerene derivatives
• functionals for thermochemical calculations
• density-functional theory
• relative stabilities
• correlation-energy
• entropy interplay
• fullerene
• c60h36
• thermochemistry
• kinetics
• symmetry
• c-3