Department of Chemistry, 104 Chemistry Building, Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Anal Chem. 2009 Mar 15;81(6):2260-7. doi: 10.1021/ac802399m.
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.
使用具有 5-20 keV 入射能的分子动力学模拟，对 C(60) 对辛烷和辛四烯晶体的早期撞击阶段进行建模。使用允许碳氢分子发生化学反应的 AIREBO 势能，我们能够研究入射能如何分配到位能和动能的变化中，以及有多少能量流入反应分子和内能中。包含了几个动画来说明撞击过程。结果表明，撞击坑边缘附近的材料可以以低的内能被抛出，并且与之前提出的碰撞冷却机制相反，抛出的分子在羽流中保持其内能。此外，单次 C(60) 撞击就能产生许多游离和反应的 H 原子，这可能有助于后续撞击事件中分子的电离。
