Eur. Phys. J. B (2018) 91: 125
https://doi.org/10.1140/epjb/e2018-90112-y

Regular Article

Optical properties of six isomers of three dimensionally delocalized π-conjugated carbon nanocage^★,★★

¹ Department of Applied Chemistry and Biochemical Engineering, Graduate School of Engineering, Shizuoka University, Johoku 3-5-1, Hamamatsu, Shizuoka 432-8561, Japan
² Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan

^a e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.

Received: 1 March 2018
Received in final form: 24 April 2018
Published online: 18 June 2018

Abstract

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.