Vu Thi NganJanssens, EwaldClaes, PieterjanFielicke, AndréMinh Tho NguyenLievens, Peter2017-10-252017-10-2520151463-9076https://depositonce.tu-berlin.de/handle/11303/6949http://dx.doi.org/10.14279/depositonce-6288Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.Mass spectrometry experiments show an exceptionally weak bonding between Si7Mn+ and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other SinMn+ (n = 5-10) sizes. The Si7Mn+ cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, SinMn+ (n = 6-10) and Si7TM+ (TM = Cr, Mn, Cu, and Zn), with Ar and Xe is investigated by density functional theory calculations. The cluster-rare gas binding is for all clusters, except Si7Mn+ and Si7Zn+, predominantly driven by short-range interaction between the TM dopant and the rare gas atoms. A high s-character electron density on the metal atoms in Si7Mn+ and Si7Zn+ shields the polarization toward the rare gas atoms and thereby hinders formation of short-range complexes. Overall, both Ar and Xe complexes are similar except that the larger polarizability of Xe leads to larger binding energies.en540 Chemie und zugeordnete WissenschaftenArticle1463-908426098279