Optimisation of geometries of all 40 fullerene isomers of C40, using methods from molecular mechanics and tight-binding to full ab initio SCF and DFT approaches, confirms minimisation of pentagon adjacency as a major factor in relative stability. The consensus predictions of 11 out of 12 methods are that the isomer of lowest total energy is the D2 cage with the smallest possible adjacency count, and that energies rise linearly with the number of adjacencies. Quantum mechanical methods predict a slope of 80-100 kJ mol-1 per adjacency. Molecular mechanics methods are outliers, with the Tersoff potential giving a different minimum and its Brenner modification a poor correlation and much smaller penalty.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry