Fusion mechanism in fullerene-fullerene collisions -- The deciding role of giant oblate-prolate motion

Abstract

We provide answers to long-lasting questions in the puzzling behavior of fullerene-fullerene fusion: Why are the fusion barriers so exceptionally high and the fusion cross sections so extremely small? An ab initio nonadiabatic quantum molecular dynamics (NA-QMD) analysis of C${}_{60}$+C${}_{60}$ collisions reveals that the dominant excitation of an exceptionally "giant" oblate-prolate H${}_g(1)$ mode plays the key role in answering both questions. From these microscopic calculations, a macroscopic collision model is derived, which reproduces the NA-QMD results. Moreover, it predicts analytically fusion barriers for different fullerene-fullerene combinations in excellent agreement with experiments.

References in corpus (2)

• Dimerization and Fusion of two C60 Molecules
• Orientation dependence of energy absorption and relaxation dynamics of ${\text{C}}_{60}$ in fs-laser pulses: How round is ${\text{C}}_{60}$?

Cited by in corpus (2)

• Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions
• Irradiation driven molecular dynamics: A review