Threshold Energies for Single Carbon Knockout from Polycyclic Aromatic Hydrocarbons

TL;DR

This study measures the threshold energies for single-carbon knockout from PAH cations using experimental and molecular dynamics methods, providing new insights into molecular stability and energy transfer processes in isolated molecules.

Contribution

First measurements of knockout threshold energies for molecules in vacuo, combining experimental data with MD simulations and semi-empirical calculations.

Findings

Experimental threshold energy: 32.5 eV

MD threshold energy: 41.0 eV

Displacement energies: 23.3-27.0 eV

Abstract

We have measured absolute cross sections for ultrafast (fs) single-carbon knockout from Polycyclic Aromatic Hydrocarbon (PAH) cations as functions of He-PAH center-of-mass collision energy in the range 10-200 eV. Classical Molecular Dynamics (MD) simulations cover this range and extend up to 10$^5$ eV. The shapes of the knockout cross sections are well described by a simple analytical expression yielding experimental and MD threshold energies of $E_{th}^{Exp}=32.5\pm 0.4$ eV and $E_{th}^{MD}=41.0\pm 0.3$ eV, respectively. These are the first measurements of knockout threshold energies for molecules isolated \emph{in vacuo}. We further deduce semi-empirical (SE) and MD displacement energies --- \emph{i.e.} the energy transfers to the PAH molecules at the threshold energies for knockout --- of $T_{disp}^{SE}=23.3\pm 0.3$ eV and $T_{disp}^{MD}=27.0\pm 0.3$ eV. The semi-empirical results compare favorably with measured displacement energies for graphene $T_{disp}=23.6$ eV [Meyer \emph{et al.} Phys. Rev Lett. \textbf{108} 196102 (2012) and \textbf{110} 239902 (2013)].