{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360004236128447104.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1140/epjb/e2018-90112-y"}},{"identifier":{"@type":"URI","@value":"http://link.springer.com/content/pdf/10.1140/epjb/e2018-90112-y.pdf"}},{"identifier":{"@type":"URI","@value":"http://link.springer.com/article/10.1140/epjb/e2018-90112-y/fulltext.html"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Optical properties of six isomers of three dimensionally delocalized π-conjugated carbon nanocage"}],"description":[{"notation":[{"@value":"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."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380004236128446976","@type":"Researcher","foaf:name":[{"@value":"Yoshifumi Noguchi"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004236128447368","@type":"Researcher","foaf:name":[{"@value":"Daichi Hirose"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004236128447110","@type":"Researcher","foaf:name":[{"@value":"Osamu Sugino"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"14346028"},{"@type":"EISSN","@value":"14346036"}],"prism:publicationName":[{"@value":"The European Physical Journal B"}],"dc:publisher":[{"@value":"Springer Science and Business Media LLC"}],"prism:publicationDate":"2018-06","prism:volume":"91","prism:number":"6","prism:startingPage":"125"},"reviewed":"false","dc:rights":["http://www.springer.com/tdm"],"url":[{"@id":"http://link.springer.com/content/pdf/10.1140/epjb/e2018-90112-y.pdf"},{"@id":"http://link.springer.com/article/10.1140/epjb/e2018-90112-y/fulltext.html"}],"createdAt":"2018-06-21","modifiedAt":"2022-08-26","foaf:topic":[{"@id":"https://cir.nii.ac.jp/all?q=Condensed%20Matter%20Physics","dc:title":"Condensed Matter Physics"},{"@id":"https://cir.nii.ac.jp/all?q=Electronic,%20Optical%20and%20Magnetic%20Materials","dc:title":"Electronic, Optical and Magnetic Materials"}],"project":[{"@id":"https://cir.nii.ac.jp/crid/1040000781965730304","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"17K05565"},{"@type":"JGN","@value":"JP17K05565"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17K05565/"}],"notation":[{"@language":"ja","@value":"内殻電子励起スペクトルの全電子第一原理計算手法の確立"},{"@language":"en","@value":"Development of all-electron first-principles method for core electron excitation spectra"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050282813782541696","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Synthesis of a carbon nanobelt"}]},{"@id":"https://cir.nii.ac.jp/crid/1050296829526951424","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004233913403776","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Symmetry breaking and excitonic effects on optical properties of defective nanographenes"}]},{"@id":"https://cir.nii.ac.jp/crid/1360004234986791424","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"All-electron<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>+Bethe-Salpeter calculations on small molecules"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011146222672000","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Solution of Poisson's equation for finite systems using plane-wave methods"}]},{"@id":"https://cir.nii.ac.jp/crid/1360021391861909888","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Significant contributions of second-order exchange terms in <i>GW</i> electron–hole interaction kernel for charge-transfer excitations"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285708105401344","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"First-Principles Investigation of Strong Excitonic Effects in Oxygen 1s X-ray Absorption Spectra"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285708111500672","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"High-Lying Triplet Excitons of Thermally Activated Delayed Fluorescence Molecules"}]},{"@id":"https://cir.nii.ac.jp/crid/1360285708888383616","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion"}]},{"@id":"https://cir.nii.ac.jp/crid/1360292619197125248","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Electrostatic interaction of a solute with a continuum. 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