Computations of the Energetics of C₆₀F₃₆ Isomers

Abstract

Three isomers of C₆₀F₃₆ are known from experiment (C ₃, T, and C ₁ symmetry). However, computations do not agree on their relative stabilities. In order to clarify the situation, DFT computations are carried out with different basis sets and several functionals. While lower level computations yield the C ₃ isomer as the most stable, higher computational treatments consistently point out the T isomer as the lowest potential‐energy species.

Keywords:

• Fluorofullerenes
• cluster energetics
• density‐functional theory
• stability of fullerene derivatives
• functionals for thermochemical calculations

Acknowledgment

The reported research has been supported by a Grant‐in‐aid for NAREGI Nanoscience Project, and for Scientific Research on Priority Area (A) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and by the Czech National Research Program ‘Information Society’ (Czech Acad. Sci. 1ET401110505).