We use clusters for the modeling of local ion resonances caused by low energy charge carriers in STM‐induced desorption of benzene derivates from Si(111)‐7 × 7. We perform Born–Oppenheimer molecular dynamics for the charged systems assuming vertical transitions to the charged states at zero temperature, to rationalize the low temperature activation energies, which are found in experiment for chlorobenzene. Our calculations suggest very similar low temperature activation energies for toluene and benzene. For the cationic resonance transitions to physisorption are found even at 0 K, while the anion remains chemisorbed during the propagations. Further, we also extend our previous static quantum chemical investigations to toluene and benzene. In addition, an in depth analysis of the ionization potentials and electron affinities, which are used to estimate resonance energies, is given. © 2018 Wiley Periodicals, Inc.

中文翻译：

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Si(111)-7 × 7 上低能载流子引起的解吸：苯衍生物的第一性分子动力学原理

我们使用簇来模拟由 STM 诱导的 Si(111)-7 × 7 苯衍生物解吸过程中低能量载流子引起的局部离子共振。我们对带电系统执行 Born-Oppenheimer 分子动力学，假设垂直跃迁到零温度下的带电状态，以合理化低温活化能，这是在氯苯实验中发现的。我们的计算表明甲苯和苯的低温活化能非常相似。即使在 0 K 时也发现阳离子共振转变为物理吸附，而阴离子在传播过程中保持化学吸附。此外，我们还将之前的静态量子化学研究扩展到甲苯和苯。此外，对电离势和电子亲和力的深入分析，给出了用于估计共振能量的公式。© 2018 Wiley Periodicals, Inc.