Journal article

Publication year: 2010

Pages: 144305-

Journal: The Journal of Chemical Physics

Volume number: 132

Issue number: 14

DOI Link: https://doi.org/10.1063/1.3356034

Publisher: American Institute of Physics

Abstract: 

Nanoscale hybrid systems are a new class of molecular aggregates that offer numerous new possibilities in materials design. Diamondoid thiols are promising nanoscale building blocks for such hybrid systems. They allow the incorporation of functional groups and the investigation of their effects on the unique materials’ properties of diamondoids. Here we combine experimental data with ab initio theory to explore the optical properties of diamondoid thiols and their dependence on size and shape. Agreement between theoretically and experimentally obtained absorption spectra allows the identification of the nature of the optical transitions that are responsible for some photophysical and photochemical processes. We show that the optical properties of diamondoid thiols in the deep UV regime depend on the functionalization site but are largely size independent. Our findings provide an explanation for the disappearance of diamondoid UV photoluminescence upon thiolation for smaller diamondoids. However, our theoretical results indicate that for larger diamondoid thiols beyond the critical size of six diamondoid cages the lowest energy transitions are characterized by diamondoidlike states suggesting that UV luminescence may be regained.

Harvard Citation style: Landt, L., Bostedt, C., Wolter, D., Möller, T., Dahl, J., Carlson, R., et al. (2010) Experimental and theoretical study of the absorption properties of thiolated diamondoids, The Journal of Chemical Physics, 132(14), p. 144305. https://doi.org/10.1063/1.3356034

APA Citation style: Landt, L., Bostedt, C., Wolter, D., Möller, T., Dahl, J., Carlson, R., Tkachenko, B., Fokin, A., Schreiner, P., Kulesza, A., Mitric, R., & Bonacic-Koutecky, V. (2010). Experimental and theoretical study of the absorption properties of thiolated diamondoids. The Journal of Chemical Physics. 132(14), 144305. https://doi.org/10.1063/1.3356034