Communication: Two-step explosion processes of highly charged fullerene cations C60q+ (q = 20-60)

Kaoru Yamazaki, Takashi Nakamura, Naoyuki Niitsu, Manabu Kanno, Kiyoshi Ueda, Hirohiko Kono

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

To establish the fundamental understanding of the fragmentation dynamics of highly positive charged nano- and bio-materials, we carried out on-the-fly classical trajectory calculations on the fragmentation dynamics of C60q+ (q = 20-60). We used the UB3LYP/3-21G level of density functional theory and the self-consistent charge density-functional based tight-binding theory. For q ≥20, we found that a two-step explosion mechanism governs the fragmentation dynamics: C60q+ first ejects singly and multiply charged fast atomic cations Cz+ (z ≥1) via Coulomb explosions on a timescale of 10 fs to stabilize the remaining core cluster. Thermal evaporations of slow atomic and molecular fragments from the core cluster subsequently occur on a timescale of 100 fs to 1 ps. Increasing the charge q makes the fragments smaller. This two-step mechanism governs the fragmentation dynamics in the most likely case that the initial kinetic energy accumulated upon ionization to C60q+ by ion impact or X-ray free electron laser is larger than 100 eV.

Original languageEnglish
Article number121105
JournalJournal of Chemical Physics
Volume141
Issue number12
DOIs
Publication statusPublished - 2014 Sep 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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