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Ultrafast Electron Crystallography. 3. Theoretical Modeling of Structural Dynamics

Tang, Jau and Yang, Ding-Shyue and Zewail, Ahmed H. (2007) Ultrafast Electron Crystallography. 3. Theoretical Modeling of Structural Dynamics. Journal of Physical Chemistry C, 111 (25). pp. 8957-8970. ISSN 1932-7447.

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A systematic theoretical study of structural dynamics for a substrate and an adsorbate is presented and compared with experimental results of ultrafast electron crystallography. Using the harmonic lattice model of a chain of atoms, including anharmonic forces, we investigate influences of the impulsive force on the temporal behavior of Bragg diffraction; the roles of damping and anharmonicity are also discussed. Extensive simulations are made in order to gain an understanding of the controlling factors of the atomic motions in the substrate, with or without the adsorbate. The results elucidate the importance of coherent wave propagation in the nonequilibrium regime and provide the atomic-scale description of surface and bulk dynamics. The influence of the attenuation length of the impulsive force and the thickness of the substrate (adsorbate) are also considered. For adsorbates, the mismatch of force constants and the coupling with the substrate are examined, thus establishing the conditions for wave-type propagation.

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Tang, Jau0000-0003-2078-1513
Additional Information:© 2007 American Chemical Society. Received: April 18, 2007. Publication Date (Web): May 27, 2007. This work was supported by the National Science Foundation and by the Gordon and Betty Moore Center for Physical Biology at Caltech.
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Gordon and Betty Moore FoundationUNSPECIFIED
Issue or Number:25
Record Number:CaltechAUTHORS:20160816-122127844
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Official Citation:Ultrafast Electron Crystallography. 3. Theoretical Modeling of Structural Dynamics Jau Tang, Ding-Shyue Yang, and Ahmed H. Zewail The Journal of Physical Chemistry C 2007 111 (25), 8957-8970 DOI: 10.1021/jp073015t
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:69664
Deposited By: Ruth Sustaita
Deposited On:16 Aug 2016 22:00
Last Modified:09 Mar 2020 13:19

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