Journalartikel

Jahr der Veröffentlichung: 2013

Seiten: 024310-

Zeitschrift: The Journal of Chemical Physics

Bandnummer: 138

Heftnummer: 2

DOI Link: https://doi.org/10.1063/1.4774268

Verlag: American Institute of Physics

Abstract: 

We investigated the changes in electronic structures induced by chemical functionalization of the five smallest diamondoids using valence photoelectron spectroscopy. Through the variation of three parameters, namely functional group (thiol, hydroxy, and amino), host cluster size (adamantane, diamantane, triamantane, [121]tetramantane, and [1(2,3)4]pentamantane), and functionalization site (apical and medial) we are able to determine to what degree these affect the electronic structures of the overall systems. We show that unlike, for example, in the case of halobenzenes, the ionization potential does not show a linear dependence on the electronegativity of the functional group. Instead, a linear correlation exists between the HOMO-1 ionization potential and the functional group electronegativity. This is due to localization of the HOMO on the functional group and the HOMO-1 on the diamondoid cage. Density functional theory supports our interpretations.

Harvard-Zitierstil: Rander, T., Staiger, M., Richter, R., Zimmermann, T., Landt, L., Wolter, D., et al. (2013) Electronic structure tuning of diamondoids through functionalization, The Journal of Chemical Physics, 138(2), p. 024310. https://doi.org/10.1063/1.4774268

APA-Zitierstil: Rander, T., Staiger, M., Richter, R., Zimmermann, T., Landt, L., Wolter, D., Dahl, J., Carlson, R., Tkachenko, B., Fokina, N., Schreiner, P., Möller, T., & Bostedt, C. (2013). Electronic structure tuning of diamondoids through functionalization. The Journal of Chemical Physics. 138(2), 024310. https://doi.org/10.1063/1.4774268