Calculations of the water-dimer encapsulations into C 84

Zdeněk Slanina, Filip Uhlík, Xing Lu, Takeshi Akasaka, Kono H. Lemke, Terry M. Seward, Shigeru Nagase, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Scopus citations

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 (H2O)2@C84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.

Original languageEnglish (US)
Pages (from-to)1-7
Number of pages7
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume24
Issue number1
DOIs
StatePublished - Jan 2 2016

Keywords

  • (HO)@C84
  • and Dd(23)-C84
  • clusters in saturated vapors
  • computational evaluations
  • D (22)-C84
  • non-metallic fullerene endohedrals
  • water dimer

ASJC Scopus subject areas

  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Science(all)
  • Atomic and Molecular Physics, and Optics

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