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The compositional\u2010 and size\u2010dependent variation of optical, electronic and geometric properties is systematically studied within the framework of ground state and time\u2010dependent 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\u2010dependent 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\u2010size effects. This unexpected result is discussed in detail taking the positive charge of the clusters into account.<\/jats:p>","DOI":"10.1002\/jcc.26456","type":"journal-article","created":{"date-parts":[[2020,12,10]],"date-time":"2020-12-10T23:34:38Z","timestamp":1607643278000},"page":"303-309","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Variation of the optical properties with size and composition of small, isolated Cdx<\/i><\/sub>Sey<\/i><\/sub><\/scp>+<\/sup> clusters"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0001-5692-6900","authenticated-orcid":false,"given":"Marc","family":"J\u00e4ger","sequence":"first","affiliation":[{"name":"Technische Universit\u00e4t Darmstadt, Eduard\u2010Zintl Institut f\u00fcr Anorganische und Physikalische Chemie Darmstadt Germany"}]},{"given":"Rolf","family":"Sch\u00e4fer","sequence":"additional","affiliation":[{"name":"Technische Universit\u00e4t 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