Computed stabilities in metallofullerene series: Al@C82, Sc@C82, Y@C82, and La@C82

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

doi:10.1002/qua.22808

Computed stabilities in metallofullerene series: Al@C₈₂, Sc@C₈₂, Y@C₈₂, and La@C₈₂

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

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

38 Scopus citations

Abstract

This article reports computations for Al@C₈₂, Sc@C₈₂, Y@C₈₂, and La@C₈₂ based on encapsulation into the IPR (isolated pentagon rule) C_2v C₈₂ cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized.

Original language	English (US)
Pages (from-to)	2712-2718
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	111
Issue number	11
DOIs	https://doi.org/10.1002/qua.22808
State	Published - Sep 2011

Keywords

encapsulation energetics
ionization potentials
metallofullerenes
molecular electronics
nanocarbons

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.22808

Cite this

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title = "Computed stabilities in metallofullerene series: Al@C82, Sc@C82, Y@C82, and La@C82",

abstract = "This article reports computations for Al@C82, Sc@C82, Y@C82, and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized.",

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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 - This article reports computations for Al@C82, Sc@C82, Y@C82, and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized.

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KW - ionization potentials

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KW - molecular electronics

KW - nanocarbons

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