环形分子中持久电子与空穴电流的超快切换
Ultrafast switching of persistent electron and hole currents in ring molecules
AI总结：
本文通过TDDFT模拟首次发现苯的共振增强双光子电离中电子与空穴电流可同时存在，并证明调节激光强度可控制两者平衡及切换电流符号，基于复分子轨道给出物理解释。
摘要：
圆偏振激光脉冲可通过激发或电离分子来诱导持久的分子内电流。这两种情况分别被识别为电子电流和空穴电流，且迄今为止仅被分开研究。我们报告了对苯的共振增强双光子电离过程中电流的ab initio含时密度泛函理论（TDDFT）模拟，首次揭示了电子和空穴电流可同时存在。通过调节激光脉冲的强度，可控制两种电流间的平衡，并切换电流的总体符号。我们基于复分子轨道为该效应提供了物理解释，这与TDDFT模拟结果一致。
英文摘要：
A circularly polarized laser pulse can induce persistent intra-molecular currents by either exciting or ionizing molecules. These two cases are identified as electron currents and hole currents, respectively, and up to now they have been studied only separately. We report \textit{ab initio} time-dependent density-functional theory (TDDFT) simulations of currents during resonance-enhanced two-photon ionization of benzene, which reveal for the first time that both electron and hole currents can be present simultaneously. By adjusting the intensity of the laser pulse, the balance between the two types of current can be controlled, and the overall sign of the current can be switched. We provide a physical explanation for the effect in terms of complex molecular orbitals which is consistent with the TDDFT simulations.
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