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Issue 44, 2019
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Doping effects on the geometric and electronic structure of tin clusters

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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.

Graphical abstract: Doping effects on the geometric and electronic structure of tin clusters

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Publication details

The article was received on 17 Sep 2019, accepted on 28 Oct 2019 and first published on 05 Nov 2019


Article type: Paper
DOI: 10.1039/C9CP05124D
Phys. Chem. Chem. Phys., 2019,21, 24478-24488

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    Doping effects on the geometric and electronic structure of tin clusters

    M. Gleditzsch, M. Jäger, L. F. Pašteka, A. Shayeghi and R. Schäfer, Phys. Chem. Chem. Phys., 2019, 21, 24478
    DOI: 10.1039/C9CP05124D

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