Stability and reactivity ofC60studied by all-electron mixed-basis molecular-dynamics simulations at finite temperatures

Abstract

Carrying out ab initio molecular-dynamics simulations with an all-electron mixed-basis approach at constant temperatures including Fermi distribution of electronic states, we found that ideal ${\mathrm{C}}_{60}$ with ${\mathit{I}}_{\mathit{h}}$ symmetry is selectively regained from a ${\mathrm{C}}_{58}$+${\mathrm{C}}_2$ reaction; ideal ${\mathrm{C}}_{60}$ and its ${\mathit{C}}_{2\mathit{v}}$ isomer become unstable, respectively, at about 4500 and 1500 K; and the deformation observed in a reaction with ${\mathrm{C}}_2$ at 1000 K is bigger in the ${\mathit{C}}_{2\mathit{v}}$ isomer than in ideal ${\mathrm{C}}_{60}$. © 1996 The American Physical Society.