A computational characterization of CO@C60. Issue 11 (2nd November 2017)

• Record Type: Journal Article
• Authors: Slanina, Zdeněk; Uhlík, Filip; Nagase, Shigeru; Akasaka, Takeshi; Adamowicz, Ludwik; Lu, Xing
• Is Part Of: Fullerenes, nanotubes and carbon nanostructures. Volume 25:Issue 11(2017)
• Page Start: 624
• Page End: 629
• Publication Date: 2017-11-02
• Subjects: non-metallic fullerene endohedrals -- high-temperature high-pressure encapsulations -- CO@C60 -- encapsulation equilibrium constants -- computational evaluations; Fullerenes -- Periodicals; Nanotubes -- Periodicals; Nanostructures -- Periodicals; 546.6812
• DOI: 10.1080/1536383X.2017.1357548
• Languages: English
• ISSNs: 1536-383X

Abstract

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.