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231225s2021 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26456
|2 doi
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|a pubmed24n1062.xml
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|a (DE-627)NLM31866013X
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|a (NLM)33300611
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|a DE-627
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|e rakwb
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|a eng
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|a Jäger, Marc
|e verfasserin
|4 aut
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|a Variation of the optical properties with size and composition of small, isolated Cdx Sey + clusters
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|c 2021
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 22.02.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a Global energy minimum structures and optoelectronic properties are presented for isolated Cdx Sey + clusters with x + y ≤ 26. The compositional- and size-dependent variation of optical, electronic and geometric properties is systematically studied within the framework of ground state and time-dependent density functional theory. The applied methods are justified by benchmarks with experimental data. It is shown that the optical gap can be tuned by more than 2 eV by only changing the composition for a fixed number of atoms. The stoichiometric species reveal an unexpected size-dependent behavior in comparison to larger colloidal CdSe quantum dots, that is, a redshift of the optical gap was observed with decreasing cluster size in contrast to predictions by quantum-size effects. This unexpected result is discussed in detail taking the positive charge of the clusters into account
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|a Journal Article
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|a CdSe
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|a DFT
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|a cluster
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| 650 |
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|a density functional theory
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| 650 |
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|a genetic algorithm
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|a global optimization
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|a nanoparticle
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| 650 |
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|a optical absorption
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|a optical gap
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| 650 |
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4 |
|a optoelectronic properties
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| 650 |
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|a quantum dot
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| 650 |
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4 |
|a semiconductor
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| 700 |
1 |
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|a Schäfer, Rolf
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 5 vom: 15. Feb., Seite 303-309
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:42
|g year:2021
|g number:5
|g day:15
|g month:02
|g pages:303-309
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|u http://dx.doi.org/10.1002/jcc.26456
|3 Volltext
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