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Article: Calculations of the water-dimer encapsulations into C84

TitleCalculations of the water-dimer encapsulations into C84
Authors
Issue Date2015
PublisherTaylor & Francis.
Citation
Fullerenes, Nanotubes and Carbon Nanostructures , 2015, v. 24, p. 1-7 How to Cite?
AbstractThe water-dimer formation and its encapsulation into D2(22)-C84 and D2d(23)-C84 fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G** level and it is found that the water-dimer storage in C84 is attractive, yielding an energy gain of more than 10 kcal mol−1. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H2O)2@C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.
Persistent Identifierhttp://hdl.handle.net/10722/231877

 

DC FieldValueLanguage
dc.contributor.authorSlanina, Z-
dc.contributor.authorLu, X-
dc.contributor.authorUhlik, F-
dc.contributor.authorAkasaka, T-
dc.contributor.authorLemke, KH-
dc.contributor.authorSeward, TM-
dc.contributor.authorNagase, S-
dc.contributor.authorAdamowicz, L-
dc.date.accessioned2016-09-20T05:26:04Z-
dc.date.available2016-09-20T05:26:04Z-
dc.date.issued2015-
dc.identifier.citationFullerenes, Nanotubes and Carbon Nanostructures , 2015, v. 24, p. 1-7-
dc.identifier.urihttp://hdl.handle.net/10722/231877-
dc.description.abstractThe water-dimer formation and its encapsulation into D2(22)-C84 and D2d(23)-C84 fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G** level and it is found that the water-dimer storage in C84 is attractive, yielding an energy gain of more than 10 kcal mol−1. This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H2O)2@C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.-
dc.languageeng-
dc.publisherTaylor & Francis. -
dc.relation.ispartofFullerenes, Nanotubes and Carbon Nanostructures -
dc.rightsPREPRINT This is a preprint of an article whose final and definitive form has been published in the [JOURNAL TITLE] [year of publication] [copyright Taylor & Francis]; [JOURNAL TITLE] is available online at: http://www.informaworld.com/smpp/ with the open URL of your article POSTPRINT This is an Accepted Manuscript of an article published by Taylor & Francis in [JOURNAL TITLE] on [date of publication], available online: http://wwww.tandfonline.com/[Article DOI] -
dc.titleCalculations of the water-dimer encapsulations into C84-
dc.typeArticle-
dc.identifier.emailLemke, KH: kono@hku.hk-
dc.identifier.authorityLemke, KH=rp00729-
dc.identifier.doi10.1080/1536383X.2015.1072515-
dc.identifier.hkuros267091-
dc.identifier.volume24-
dc.identifier.spage1-
dc.identifier.epage7-

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