Internal energy of molecules ejected due to energetic C60 bombardment.
The early stages of C(60) bombardment of octane and octatetraene crystals are modeled using molecular dynamics simulations with incident energies of 5-20 keV. Using the AIREBO potential, which allows for chemical reactions in hydrocarbon molecules, we are able to investigate how the projectile energy is partitioned into changes in potential and kinetic energy as well as how much energy flows into reacted molecules and internal energy. Several animations have been included to illustrate the bombardment process. The results show that the material near the edge of the crater can be ejected with low internal energies and that ejected molecules maintain their internal energies in the plume, in contrast to a collisional cooling mechanism previously proposed. In addition, a single C(60) bombardment was able to create many free and reacted H atoms which may aid in the ionization of molecules upon subsequent bombardment events.
Garrison
Barbara J
BJ
Department of Chemistry, 104 Chemistry Building, Pennsylvania State University, University Park, Pennsylvania 16802, USA. bjg@psu.edu
Postawa
Zbigniew
Z
Ryan
Kathleen E
KE
Vickerman
John C
JC
Webb
Roger P
RP
Winograd
Nicholas
N
D037741:Fullerenes / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D009795:Octanes / Q000737:chemistry; D013816:Thermodynamics; D013997:Time Factors
D037741:Fullerenes; D007477:Ions; D009795:Octanes; C069837:fullerene C60; C026728:octane