Optical properties of six isomers of three dimensionally delocalized π-conjugated carbon nanocage★,★★
Department of Applied Chemistry and Biochemical Engineering, Graduate School of Engineering, Shizuoka University,
2 Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan
a e-mail: firstname.lastname@example.org
Received in final form: 24 April 2018
Published online: 18 June 2018
First-principles GW+Bethe-Salpeter method employing all-electron mixed basis approach is applied to hydrocarbon molecules consisting of 78–198 atoms and its theoretical accuracy and performance are evaluated. Based on the confirmed accuracy/reliability of our method, we simulated the UV–vis absorption spectra of previously reported six possible isomers [E. Kayahara et al., Nat. Chem. 4, 2694 (2013)]. We also attempted to identify the most stable isomers of recently synthesized ball-shaped carbon nanocages by taking into account available experimental spectra. The best agreement with the experiment is found for the most unstable isomer, labelled as T. Our simulation strongly suggests that the external experimental conditions such as solution and finite temperature affect stability.
Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2018-90112-y.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018