Bulletin of the American Physical Society
52nd Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics
Volume 66, Number 6
Monday–Friday, May 31–June 4 2021; Virtual; Time Zone: Central Daylight Time, USA
Session K01: Focus Session: Charge Migration & Electronic Coherence
10:30 AM–12:30 PM,
Wednesday, June 2, 2021
Chair: James Cryan, SLAC National Lab
Abstract: K01.00004 : Molecular Modes of Attosecond Charge Migration*
11:24 AM–11:54 AM
Live
Presenter:
Kenneth J Schafer
(Louisiana State University)
Author:
Kenneth J Schafer
(Louisiana State University)
To address these questions, we use two strategies. First, we use time-dependent density functional theory to simulate CM in halogenated hydrocarbon chains, which have been shown to support the creation of a localized hole either via strong-field or inner-shell ionization [1]. By isolating the low frequency modes we find that the double and triple-bonded molecules all support robust end-to-end CM that progresses via hopping from π bond to π bond. This occurs with a speed that is largely independent of the molecular length, but that is lower for the triple- than for the double-bonded chains. We also find that heavier halogen atoms support CM in which the hole is more localized as it moves along the molecular backbone. Second, we discuss a new way of understanding CM, using tools of non-linear dynamics to study CM in one-dimensional carbon chains. In doing so, we highlight the central role of dynamical electron-electron coupling and synchronization as the engine for CM dynamics and as an alternative to, e.g., few- orbital beating mechanisms that have previously been discussed. We also demonstrate the importance of functionalization and hybridization in synchronizing the dynamics, which would open the way for chemically controlling CM in the future.
References:
[1] A. Folorunso, et al., Phys. Rev. Lett. to appear (2021).
*This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0012462. Portions of this research were conducted with high performance computational resources provided by Louisiana State University (www.hpc.lsu.edu) and the Louisiana Optical Network Infrastructure (www.loni.org).
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