Multi-orbital charge transfer at highly oriented organic/metal interfaces

作者：Zamborlini Giovanni^*; Lueftner Daniel; Feng Zhijing; Kollmann Bernd; Puschnig Peter; Dri Carlo; Panighel Mirko; Di Santo Giovanni; Goldoni Andrea; Comelli Giovanni; Jugovac Matteo; Feyer Vitaliy^*; Schneidery Claus Michael

来源：Nature Communications, 2017, 8(1): 335.

DOI：10.1038/s41467-017-00402-0

The molecule-substrate interaction plays a key role in charge injection organic-based devices. Charge transfer at molecule-metal interfaces strongly affects the overall physical and magnetic properties of the system, and ultimately the device performance. Here, we report theoretical and experimental evidence of a pronounced charge transfer involving nickel tetraphenyl porphyrin molecules adsorbed on Cu(100). The exceptional charge transfer leads to filling of the higher unoccupied orbitals up to LUMO+3. As a consequence of this strong interaction with the substrate, the porphyrin's macrocycle sits very close to the surface, forcing the phenyl ligands to bend upwards. Due to this adsorption configuration, scanning tunneling microscopy cannot reliably probe the states related to the macrocycle. We demonstrate that photoemission tomography can instead access the Ni-TPP macrocycle electronic states and determine the reordering and filling of the LUMOs upon adsorption, thereby confirming the remarkable charge transfer predicted by density functional theory calculations.

• 出版日期2017-8-25