Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Structural relaxations in electronically excited poly(para-phenylene).

Emilio Artacho1, M Rohlfing, M Côté

  • 1Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, United Kingdom.

Physical Review Letters
|September 28, 2004
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Rototranslational Sum Rules for Nuclear Dynamics via Traveling Pseudopotentials.

Physical review letters·2026
Same author

First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice.

Physical review letters·2026
Same author

On-Surface Synthesis of a Ferromagnetic Molecular Spin Trimer.

Journal of the American Chemical Society·2025
Same author

Anomalies in the Electronic Stopping of Slow Antiprotons in LiF.

Physical review letters·2025
Same author

Synthesis and Characterization of a Non-Planar Cyclophenylene on Au(111).

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene.

Angewandte Chemie (International ed. in English)·2023
Same journal

Erratum: Bacterial Turbulence at Compressible Fluid Interfaces [Phys. Rev. Lett. 136, 138301 (2026)].

Physical review letters·2026
Same journal

Unveiling Light-Quark Yukawa Flavor Structure via Dihadron Fragmentation at Lepton Colliders.

Physical review letters·2026
Same journal

Adaptable Route to Fast Coherent State Transport via Bang-Bang-Bang Protocols.

Physical review letters·2026
Same journal

Topological Transition and Emergence of Elasticity of Dislocation in Skyrmion Lattice: Beyond Kittel's Magnetic-Polar Analogy.

Physical review letters·2026
Same journal

Pound-Drever-Hall Method for Superconducting-Qubit Readout.

Physical review letters·2026
Same journal

Coupling a ^{73}Ge Nuclear Spin to an Electrostatically Defined Quantum Dot in Silicon.

Physical review letters·2026
See all related articles

Structural changes in excited poly(para-phenylene) were analyzed. These relaxations significantly reduce energy and cause a notable Stokes shift in low-energy states.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Poly(para-phenylene) (PPP) is a conjugated polymer with potential applications in organic electronics.
  • Understanding structural dynamics upon electronic excitation is crucial for predicting material properties and performance.
  • Electron-hole interactions significantly influence excited-state properties and molecular geometry.

Purpose of the Study:

  • To investigate the structural relaxations in electronically excited poly(para-phenylene).
  • To determine the extent and energetic impact of these structural changes.
  • To evaluate the accuracy of different theoretical approaches for describing these phenomena.

Main Methods:

  • Employed many-body perturbation theory (MBPT) for a sophisticated description of electron-hole interactions.

Related Experiment Videos

  • Utilized constrained density-functional theory (DFT) to accurately model structural relaxations.
  • Calculated excitonic energies and associated geometric changes.

    • Main Results:

    • Structural relaxations in low-energy excitonic states span approximately eight PPP monomers.
    • These relaxations lead to a significant energy reduction of 0.22 eV.
    • A substantial Stokes shift of 0.40 eV was observed, indicating geometric changes upon excitation.

    Conclusions:

    • Constrained DFT provides an accurate method for studying structural relaxations in excited PPP.
    • The extended nature of relaxations highlights the delocalized effects in excited conjugated polymers.
    • The calculated energy reduction and Stokes shift are key parameters for understanding PPP's photophysical behavior.