@article{7912c1f5c82841ed86dfb25f123914cd,
title = "Doping effects on the geometric and electronic structure of tin clusters",
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.",
author = "Martin Gleditzsch and Marc J{\"a}ger and Pa{\v s}teka, {Luk{\'a}{\v s} F.} and Armin Shayeghi and Rolf Sch{\"a}fer",
note = "Funding Information: We acknowledge financial support by the DFG (SCHA 885/15-1). The calculations reported here were performed on the Lichten-berg high performance computer of the TU Darmstadt, the Biby cluster resources48 and the HPC cluster Peregrine of the Center for Information Technology, University of Groningen. L. F. P. acknowledges the support from the Slovak Research and Development Agency (APVV-15-0105). A. S. acknowledges funding by the Austrian Science Fund (FWF) within the Lise-Meitner fellowship M 2364. M. J. acknowledges the Merck{\textquoteright}sche Gesellschaft f{\"u}r Kunst und Wissenschaft e.V. for a scholarship. We are thankful to G. G. Rondina for useful discussions and technical support. Publisher Copyright: {\textcopyright} 2019 the Owner Societies.",
year = "2019",
doi = "10.1039/c9cp05124d",
language = "English",
volume = "21",
pages = "24478--24488",
journal = "PPCP : Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "ROYAL SOC CHEMISTRY",
number = "44",
}