Fragmentation and Distortion of Terpyridine-Based Spin-Crossover Complexes on Au(111)

Spin-crossover complexes are attractive for their spin-switching functionality. However, only a few compounds have been found to remain intact in direct contact to metal surfaces. For the design of new spin-crossover complexes, it is important to understand the mechanisms leading to fragmentation. Here, we investigate, using low-temperature scanning tunneling microscopy along with density functional theory calculations, two Fe(terpyridine) 2 complexes deposited on Au(111) by electrospray ionization with in-line mass selection. Only fragments of the first compound are observed on the surface, while the second compound is strongly flattened. On the basis of a detailed analysis of the adsorbates on the surface, possible mechanisms for the fragmentation and molecular distortion are proposed.