Ultrafast soft-mode driven charge relocation in an ionic crystal

Literature Information

Publication Date 2012-03-22
DOI 10.1039/C2CP24072F
Impact Factor 3.676
Authors

F. Zamponi, J. Stingl, M. Woerner, T. Elsaesser


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Abstract

Transient electron density maps of potassium dihydrogen phosphate (KH2PO4, KDP) are derived from femtosecond X-ray powder diffraction patterns. Upon photoexcitation, the low-frequency TO soft mode is elongated impulsively and modulates the electronic charge distribution on the length scale of interatomic distances, much larger than the vibrational amplitude. The results demonstrate a charge transfer from the volumes around the P-atoms and K+-ions to those containing the O–H⋯O units and a quadrupolar distortion of the K+ charge distribution. This behavior reflects the interplay of nuclear motions and electric polarizations in the ionic crystal lattice.

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Contents list

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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