Cyclic water-trimer encapsulation into D2(22)-C84 fullerene

Zdeněk Slanina, Filip Uhlík, Shigeru Nagase, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

Abstract

The cyclic water-trimer encapsulations into D2(22)-C84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G∗∗ level and it is found that the trimer storage in C84 yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three non-hydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57% of their equilibrium mixture at room temperature.

Original languageEnglish (US)
Pages (from-to)245-248
Number of pages4
JournalChemical Physics Letters
Volume695
DOIs
StatePublished - Mar 2018

Keywords

  • (HO)@D(22)-C
  • Computational evaluations
  • Non-metallic fullerene endohedrals
  • Water dimer and trimer

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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