A computational characterization of CO@C60

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

doi:10.1080/1536383X.2017.1357548

A computational characterization of CO@C₆₀

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

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

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.

Original language	English (US)
Pages (from-to)	624-629
Number of pages	6
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	25
Issue number	11
DOIs	https://doi.org/10.1080/1536383X.2017.1357548
State	Published - Nov 2 2017

Keywords

CO@C
computational evaluations
encapsulation equilibrium constants
high-temperature high-pressure encapsulations
non-metallic fullerene endohedrals

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2017.1357548

Cite this

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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.",

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T1 - A computational characterization of CO@C60

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Nagase, Shigeru

AU - Akasaka, Takeshi

AU - Adamowicz, Ludwik

AU - Lu, Xing

PY - 2017/11/2

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AB - 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.

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KW - encapsulation equilibrium constants

KW - high-temperature high-pressure encapsulations

KW - non-metallic fullerene endohedrals

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