Inhalt des Dokuments
Ultraviolet photoelectron spectroscopy provides information on the valence band structure and density of occupied states. Recently, the changes in electronic structures induced by chemical functionalization of the five smallest diamondoids was investigated and compared with the pristine diamondoids . Through the variation of three parameters, namely functional group (thiol, hydroxyl, amine), host cluster size and functionalization site, we were able to determine to what degree these affect the electronic structures of the overall systems. The measurements were supported by computations using density functional theory and indicate that the highest occupied molecular orbitals of the investigated samples are localized around the functional group, in contrast to that of pristine diamondoids where they are delocalized.
Diamondoid aggregates, as a new class of diamondoid compounds connected by C-C or C=C bonds, were also investigated using photoelectron spectroscopy. Both bond type and the combination of the bonding partners influence the overall electronic structure significantly . For doubly bonded diamondoids, the bond type is the main factor determining the electronic structure of the highest molecular orbitals, whereas for singly bonded particles its impact is more intricate.
 T. Rander, et al. J. Chem. Phys. 138, 024310 (2013) 
Electronic structure tuning of diamondoids through functionalization
 T. Zimmermann, et al. J. Chem. Phys. 139, 084310 (2013) 
Exploring covalently bonded diamantane particles with valence photoelectron spectroscopy