Doping effects on the geometric and electronic structure of tin clusters

Phys Chem Chem Phys. 2019 Nov 28;21(44):24478-24488. doi: 10.1039/c9cp05124d. Epub 2019 Nov 5.

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.