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From Cd‐Rich to Se‐Rich – The Manipulation of CdSe Nanocluster Structure and Optical Absorption

Jäger, Marc ; Schäfer, Rolf (2024)
From Cd‐Rich to Se‐Rich – The Manipulation of CdSe Nanocluster Structure and Optical Absorption.
In: ChemPhysChem, 2021, 22 (2)
doi: 10.26083/tuprints-00017771
Artikel, Zweitveröffentlichung, Verlagsversion

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Kurzbeschreibung (Abstract)

A combined experimental and quantum‐chemical study of the structure and optoelectronic properties of isolated non‐stoichiometric CdₓSey⁺ clusters with x=3, 4 and y=3, 4 is presented. The consistency of optical response calculations with the measured absorption spectra reveals that the theoretically predicted lowest energy structural isomers have been formed in the molecular beam experiments. The Se‐rich nanocluster Cd₃Se₄⁺ contains a Se₂⁻ unit which is responsible for the enhanced light absorption in the visible spectral range. In contrast, the radical electron of the Cd‐rich species Cd₄Se₃⁺ is localized at a Cd⁺ centre which is attached to a six‐membered Cd₃Se₃ ring. The excess Cd atom is partly responsible for an intense optical absorption in the near ultraviolet. The variation of the geometry and the optical behaviour in dependence of the stoichiometry is discussed with respect to the photocatalytic properties of CdSe nanoparticles

Typ des Eintrags: Artikel
Erschienen: 2024
Autor(en): Jäger, Marc ; Schäfer, Rolf
Art des Eintrags: Zweitveröffentlichung
Titel: From Cd‐Rich to Se‐Rich – The Manipulation of CdSe Nanocluster Structure and Optical Absorption
Sprache: Englisch
Publikationsjahr: 30 Januar 2024
Ort: Darmstadt
Publikationsdatum der Erstveröffentlichung: 2021
Ort der Erstveröffentlichung: Weinheim
Verlag: Wiley-VCH
Titel der Zeitschrift, Zeitung oder Schriftenreihe: ChemPhysChem
Jahrgang/Volume einer Zeitschrift: 22
(Heft-)Nummer: 2
DOI: 10.26083/tuprints-00017771
URL / URN: https://tuprints.ulb.tu-darmstadt.de/17771
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Herkunft: Zweitveröffentlichung DeepGreen
Kurzbeschreibung (Abstract):

A combined experimental and quantum‐chemical study of the structure and optoelectronic properties of isolated non‐stoichiometric CdₓSey⁺ clusters with x=3, 4 and y=3, 4 is presented. The consistency of optical response calculations with the measured absorption spectra reveals that the theoretically predicted lowest energy structural isomers have been formed in the molecular beam experiments. The Se‐rich nanocluster Cd₃Se₄⁺ contains a Se₂⁻ unit which is responsible for the enhanced light absorption in the visible spectral range. In contrast, the radical electron of the Cd‐rich species Cd₄Se₃⁺ is localized at a Cd⁺ centre which is attached to a six‐membered Cd₃Se₃ ring. The excess Cd atom is partly responsible for an intense optical absorption in the near ultraviolet. The variation of the geometry and the optical behaviour in dependence of the stoichiometry is discussed with respect to the photocatalytic properties of CdSe nanoparticles

Alternatives oder übersetztes Abstract:
Alternatives AbstractSprache

The manipulation of the stoichiometry of isolated cationic CdSe nanoclusters is experimentally and theoretically examined. Especially its effect on the geometry, optical properties, chemical bonding, electronic structure and on photocatalytic activity is discussed. It is demonstrated, that the localization of the unpaired electron on different atomic centres in dependence of the cluster composition highly affects the aforementioned properties.

Englisch
Freie Schlagworte: CdSe, Semiconductor, Cluster, Optical Absorption, Atomically-Precise Nanoclusters
Status: Verlagsversion
URN: urn:nbn:de:tuda-tuprints-177716
Sachgruppe der Dewey Dezimalklassifikatin (DDC): 500 Naturwissenschaften und Mathematik > 530 Physik
500 Naturwissenschaften und Mathematik > 540 Chemie
Fachbereich(e)/-gebiet(e): 07 Fachbereich Chemie
07 Fachbereich Chemie > Eduard Zintl-Institut
07 Fachbereich Chemie > Eduard Zintl-Institut > Fachgebiet Physikalische Chemie
Hinterlegungsdatum: 30 Jan 2024 13:45
Letzte Änderung: 31 Jan 2024 07:36
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