Calculations of the water-dimer encapsulations into C84. Issue 1 (2nd January 2016)

• Record Type: Journal Article
• Authors: Slanina, Zdeněk; Uhlík, Filip; Lu, Xing; Akasaka, Takeshi; Lemke, Kono H.; Seward, Terry M.; Nagase, Shigeru; Adamowicz, Ludwik
• Is Part Of: Fullerenes, nanotubes and carbon nanostructures. Volume 24:Issue 1(2016)
• Page Start: 1
• Page End: 7
• Publication Date: 2016-01-02
• Subjects: water dimer -- (H2O)2@C84 -- D2(22)-C84 -- and D2d(23)-C84 -- non-metallic fullerene endohedrals -- clusters in saturated vapors -- computational evaluations; Fullerenes -- Periodicals; Nanotubes -- Periodicals; Nanostructures -- Periodicals; 546.6812
• DOI: 10.1080/1536383X.2015.1072515
• Languages: English
• ISSNs: 1536-383X

Abstract

Abstract: The 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 (H2 O)2 @C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.