Calculations of metallofullerene yields

Zdeněk Slanina; Filip Uhlík; Shyi Long Lee; Ludwik Adamowicz; Takeshi Akasaka; Shigeru Nagase

doi:10.1166/jctn.2011.1950

Calculations of metallofullerene yields

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Takeshi Akasaka, Shigeru Nagase

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

16 Scopus citations

Abstract

The paper reports computations for Mg@C ₇₄, Ca@C ₇₄, Sr@C ₇₄, Ba@C ₇₄, and all lanthanoids, based on encapsulation into the only C ₇₄ IPR (isolated pentagon rule) cage, and for Al@C ₈₂, Sc@C ₈₂, Y@C ₈₂ and La@C ₈₂ based on encapsulation into the IPR C _2v C ₈₂ cage. Their structural and energetic characteristics are used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. It is moreover shown that the encapsulation potential-energy changes in such series can be well related to the mere ionization potentials of the free metal atoms.

Original language	English (US)
Pages (from-to)	2233-2239
Number of pages	7
Journal	Journal of Computational and Theoretical Nanoscience
Volume	8
Issue number	11
DOIs	https://doi.org/10.1166/jctn.2011.1950
State	Published - Nov 2011

Keywords

Metallofullerene Electronic properties
Metallofullerene stability and production
Molecular memories

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics
Computational Mathematics
Electrical and Electronic Engineering

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10.1166/jctn.2011.1950

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abstract = "The paper reports computations for Mg@C 74, Ca@C 74, Sr@C 74, Ba@C 74, and all lanthanoids, based on encapsulation into the only C 74 IPR (isolated pentagon rule) cage, and for Al@C 82, Sc@C 82, Y@C 82 and La@C 82 based on encapsulation into the IPR C 2v C 82 cage. Their structural and energetic characteristics are used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. It is moreover shown that the encapsulation potential-energy changes in such series can be well related to the mere ionization potentials of the free metal atoms.",

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AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Akasaka, Takeshi

AU - Nagase, Shigeru

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AB - The paper reports computations for Mg@C 74, Ca@C 74, Sr@C 74, Ba@C 74, and all lanthanoids, based on encapsulation into the only C 74 IPR (isolated pentagon rule) cage, and for Al@C 82, Sc@C 82, Y@C 82 and La@C 82 based on encapsulation into the IPR C 2v C 82 cage. Their structural and energetic characteristics are used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. It is moreover shown that the encapsulation potential-energy changes in such series can be well related to the mere ionization potentials of the free metal atoms.

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Calculations of metallofullerene yields

Abstract

Keywords

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