@article{1bad09905f8b4a4f8d931e60162697dc,
title = "A computational characterization of CO@C60 ",
abstract = "The carbon monoxide encapsulation into C60 is evaluated using the DFT and MP2 calculations. The CO encapsulation is attractive, yielding an energy gain of more than 12 kcal/mol. This substantial encapsulation energy should produce at the conditions used in the high-temperature and high-pressure synthesis (originally used for encapsulation of rare gases in fullerenes) an equilibrium CO@C60 fraction of about 3.5% compared to the empty C60. The computed IR and NMR spectra agree with the available observations for CO encapsulated into open-cage C60 derivatives.",
keywords = "CO@C, computational evaluations, encapsulation equilibrium constants, high-temperature high-pressure encapsulations, non-metallic fullerene endohedrals",
author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Shigeru Nagase and Takeshi Akasaka and Ludwik Adamowicz and Xing Lu",
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), and the Charles University Centre of Advanced Materials/CUCAM (CZ.02.1.01/ 0.0/0.0/15_003/0000417), including the access to the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities; an early phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut fu€r Chemie (Otto-Hahn-Institut); the presented work is Part XXVII in “Computational Studies of Atmospheric Chemistry Species,” for Parts XXIV–XXVI, see Refs. (97, 34, 35). Publisher Copyright: {\textcopyright} 2017 Taylor & Francis Group, LLC.",
year = "2017",
month = nov,
day = "2",
doi = "10.1080/1536383X.2017.1357548",
language = "English (US)",
volume = "25",
pages = "624--629",
journal = "Fullerenes Nanotubes and Carbon Nanostructures",
issn = "1536-383X",
publisher = "Taylor and Francis Ltd.",
number = "11",
}