Study of angular influence of C3H5+ ion deposition on polystyrene surfaces using molecular dynamics simulations
Study of angular influence of C3H5+ ion deposition on polystyrene surfaces using molecular dynamics simulations
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DOI：
10.1116/1.1454127
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发表时间：
2002-03
期刊：
影响因子：
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通讯作者：
I. Jang;B. Ni;S. Sinnott
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文献类型：
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作者：
I. Jang;B. Ni;S. Sinnott
用经典分子动力学模拟方法研究了入射角对多原子碳氢离子(C3H5+)与聚苯乙烯表面相互作用的影响。力的确定采用Tersoff提出的反应性经验键序方法，并由Brenner进行了参数化。总入射能量为50 eV，考虑的角度为0°(垂直于表面)、15°、45°和75°。在每个角度，80个轨迹的结果被汇编和平均。结果表明，在垂直入射时，只有2%的轨迹中有完整的离子从表面散射，61%的轨迹中有离子解离。在75°时，完整的离子在56%的轨道上散射，只有30%的轨迹解离。在垂直入射角度下，碳的沉积总量最大。然而，预计在45°时，更多的离子或离子碎片将留在表面附近(穿透3.5-5.5A)。这是因为离子碎片倾向于在较小的温度下(6-7A)更深地渗透到表面。
The influence of incident angle on the interaction of polyatomic hydrocarbon ions (C3H5+) with polystyrene surfaces is examined using classical molecular dynamics simulations. The forces are determined using the reactive empirical bond order method developed by Tersoff and parametrized by Brenner. The total incident energy is 50 eV and the angles considered are 0° (normal to the surface), 15°, 45°, and 75°. At each angle, the outcomes of 80 trajectories are compiled and averaged. The results show that intact ions scatter from the surface in only 2% of the trajectories and that the ions dissociate in 61% of the trajectories at normal incidence. At 75°, intact ions scatter away in 56% and they dissociate in only 30% of the trajectories. The largest total amount of carbon is deposited at normal incident angles. However, more ions or ion fragments are predicted to remain near the surface (penetrate 3.5–5.5 A) at 45°. This is because ion fragments tend to penetrate more deeply (6–7 A) into the surface at small...