Doping effects on the geometric and electronic structure of tin clusters

Martin Gleditzsch*, Marc Jäger, Lukáš F. Pašteka, Armin Shayeghi, Rolf Schäfer*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

8 Citations (Scopus)

Abstract

Molecular beam electric deflection experiments on neutral single copper-doped tin clusters are presented at different cryogenic nozzle temperatures. The experimental cluster beam profiles SnNCu (N = 9-16) are compared with classical rotational dynamic simulations of globally optimized structures obtained by a genetic algorithm based on density functional theory. The formation of endohedral complexes with comparable geometry to manganese- and gold-doped tin is confirmed. Theoretical methods predict ionic structures of the type Cuδ-@SnNδ+ with electron transfer from the tin cage to the central copper dopant. This behaviour is discussed based on a molecular orbital picture particularly with respect to other transition metal tetrel complexes.

Original languageEnglish
Pages (from-to)24478-24488
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number44
DOIs
Publication statusPublished - 2019
Externally publishedYes

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