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

Yoshifumi Noguchi, Daichi Hirose and Osamu Sugino ()
Additional contact information
Yoshifumi Noguchi: Graduate School of Engineering, Shizuoka University
Daichi Hirose: Institute for Solid State Physics, The University of Tokyo
Osamu Sugino: Institute for Solid State Physics, The University of Tokyo

The European Physical Journal B: Condensed Matter and Complex Systems, 2018, vol. 91, issue 6, 1-7

Abstract: 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.

Date: 2018
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2018-90112-y Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:91:y:2018:i:6:d:10.1140_epjb_e2018-90112-y

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2018-90112-y

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().