@article{7fb121d1a8144a948c953af7df931b5a,
title = "Cyclic water-trimer encapsulation into D2(22)-C84 fullerene",
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.",
keywords = "(HO)@D(22)-C, Computational evaluations, Non-metallic fullerene endohedrals, Water dimer and trimer",
author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Shigeru Nagase and Takeshi Akasaka and Xing Lu and Ludwik Adamowicz",
note = "Funding Information: The reported research has been supported by the National Thousand Talents Program of China , the NSFC (numbers 21171061 and 51472095 ), and the Program for Changjiang Scholars and Innovative Research Team in University (IRT1014); by the Czech Science Foundation/GACR ( P208/10/1724 ), including the access to the MetaCentrum ( LM2010005 ) and CERIT-SC ( CZ.1.05/3.2.00/08.0144 ) computing facilities; by the Charles University Centre of Advanced Materials/CUCAM ( CZ.02.1.01/0.0/0.0/15_003/0000417 ). An early phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut f{\"u}r Chemie (Otto-Hahn-Institut); the presented work is Part XXVIII in {\textquoteright}Computational Studies of Atmospheric Chemistry Species{\textquoteright}, for Parts XXVI, XXVII, see Refs. [44,61] . Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",
year = "2018",
month = mar,
doi = "10.1016/j.cplett.2018.02.006",
language = "English (US)",
volume = "695",
pages = "245--248",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
}