Ultrafast core-excited electron dynamics in model crystalline organic semiconductors

Resonant photoemission measurements show that ultrafast electron dynamics in core-excited states of large organic semiconductors depends on both the nature of the core-hole and the proximal chemical environment.

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Asymmetry in the dissociation of O2in the core hole excited states

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/22/18/003 ◽

1989 ◽

Vol 22 (18) ◽

pp. L517-L521 ◽

Cited By ~ 19

Author(s):

N Saito ◽

I H Suzuki

Keyword(s):

Excited States ◽

Core Hole ◽

The Core

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Identification of the core hole excited states of N2: A failure of the equivalent core approximation

The Journal of Chemical Physics ◽

10.1063/1.466757 ◽

1994 ◽

Vol 100 (11) ◽

pp. 8550-8553 ◽

Cited By ~ 22

Author(s):

Kaidee Lee ◽

Dae Young Kim ◽

Chien‐I Ma ◽

David M. Hanson

Keyword(s):

Excited States ◽

Core Hole ◽

The Core ◽

Core Approximation

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Ultrafast Electron Dynamics in a Pb/Cu(111) Quantum-Well System

Conference on Lasers and Electro-Optics 2010 ◽

10.1364/qels.2010.qthc6 ◽

2010 ◽

Author(s):

Stefan Mathias ◽

Andreas Ruffing ◽

Frederik Deicke ◽

Martin Wiesenmayer ◽

Martin Aeschlimann ◽

...

Keyword(s):

Quantum Well ◽

Electron Dynamics ◽

Ultrafast Electron Dynamics

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The O K−2V spectrum of CO: the influence of the second core-hole

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00607j ◽

2021 ◽

Author(s):

D. Koulentianos ◽

S. Carniato ◽

R. Püttner ◽

J. B. Martins ◽

O. Travnikova ◽

...

Keyword(s):

Excited States ◽

Photoelectron Spectrum ◽

Spectral Features ◽

Core Hole

A K−2V photoelectron spectrum of the CO molecule, showing several core-ionized core-excited states, has been recorded and the different spectral features have been interpreted in terms of their direct or conjugate nature.

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Excited states of analogue models of M-bacteriochlorophylls (M = Mg, Zn) in the photosynthetic reaction center: a time-dependent density functional theory study

Journal of Porphyrins and Phthalocyanines ◽

10.1142/s1088424602000762 ◽

2002 ◽

Vol 06 (10) ◽

pp. 617-625 ◽

Cited By ~ 3

Author(s):

Yoichi Yamaguchi

Keyword(s):

Electron Transfer ◽

Excited States ◽

Density Functional ◽

Photosynthetic Reaction Center ◽

Excited Electron ◽

Time Dependent ◽

Analogue Model ◽

Functional Theory ◽

Special Pair ◽

Dependent Density

Using time-dependent density functional theory (TDDFT), the excited states of the analogue model Mg -bacteriochlorophyll b - imidazole ( BChl -Im) dimer (P) for a special pair in the photosynthetic reaction center (RC) of Rhodopseudomonas (Rps.) viridis were examined. The calculated low-lying excited states and optimal geometries are in good agreement with experimental data. The order of the lowest unoccupied molecular orbital (LUMO) energies of P, the monomeric "accessory" BChl -Im (B), and bacteriopheophytin b ( H ) indicates the possibility of the light-induced electron transfer from P to H via B. The Im ligand of B destabilizes Goutermann's four-orbitals of BChl by 0.3-0.4 eV. With no energetic difference in the LUMOs between H and BChl , the Im ligands of P and B play an important role in providing a greater energetic gradient to the LUMOs along with the pathway for the excited-electron transfer in RC, resulting in the reduced reverse electron transfer from H to P (via B). Thus it is expected that the asymmetric Mg -Im interactions will directly affect the pathway of the excited-electron transfer. Using the deformed heterodimer (P') formed by the BChl halves with and without Im as the primary donor model, its cation radical P'+ was calculated as to whether the experimental asymmetric spin-density distribution can reproduce. The excited states of the analogue model Zn - BChl -Im dimer for a special pair in RC of the recently discovered Acidiphilium rubrum were also examined for a comparison with P.

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