From isolated diamondoids to a van-der-Waals crystal: A theoretical and experimental analysis of a trishomocubane and a diamantane dimer in the gas and solid phase

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Tyborski C, Meinke R, Gillen R, Bischoff T, Knecht A, Richter R, Merli A, Fokin AA, Koso TV, Rodionov VN, Schreiner PR, Moeller T, Rander T, Thomsen C, Maultzsch J
Zeitschrift: Journal of Chemical Physics
Verlag: AMER INST PHYSICS
Jahr der Veröffentlichung: 2017
Band: 147
Heftnummer: 4
ISSN: 0021-9606
eISSN: 1089-7690


Abstract


The electronic properties of sp(2)/sp(3) diamondoids in the crystalline state and in the gas phase are presented. Apparent differences in electronic properties experimentally observed by resonance Raman spectroscopy in the crystalline/gas phase and absorption measurements in the gas phase were investigated by density functional theory computations. Due to a reorganization of the molecular orbitals in the crystalline phase, the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy gaps are lowered significantly by 0.5 eV-1 eV. The pi -> pi(*) transition is responsible for large absorption in both gas and crystalline phases. It further causes a large increase in the Raman intensity of the C=C stretch vibration when excited resonantly. By resonance Raman spectroscopy we were able to determine the C=C bond length of the trishomocubane dimer to exhibit 1.33 angstrom in the ground and 1.41 angstrom in the excited state.


FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Gillen, Roland
Lehrstuhl für Experimentalphysik
Maultzsch, Janina Prof. Dr.
Lehrstuhl für Experimentalphysik


Einrichtungen weiterer Autorinnen und Autoren

Justus-Liebig-Universität Gießen
Technische Universität Berlin


Forschungsbereiche

Low-dimensional carbon materials
Lehrstuhl für Experimentalphysik


Zitierweisen

APA:
Tyborski, C., Meinke, R., Gillen, R., Bischoff, T., Knecht, A., Richter, R.,... Maultzsch, J. (2017). From isolated diamondoids to a van-der-Waals crystal: A theoretical and experimental analysis of a trishomocubane and a diamantane dimer in the gas and solid phase. Journal of Chemical Physics, 147(4). https://dx.doi.org/10.1063/1.4994898

MLA:
Tyborski, Christoph, et al. "From isolated diamondoids to a van-der-Waals crystal: A theoretical and experimental analysis of a trishomocubane and a diamantane dimer in the gas and solid phase." Journal of Chemical Physics 147.4 (2017).

BibTeX: 

Zuletzt aktualisiert 2019-02-08 um 09:03