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

DOI PDF Web Site 被引用文献4件 参考文献34件

書誌事項

公開日
2018-06
資源種別
journal article
権利情報
  • http://www.springer.com/tdm
DOI
  • 10.1140/epjb/e2018-90112-y
公開者
Springer Science and Business Media LLC

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説明

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.

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