Computational screening of metallofullerenes for nanoscience: Sr@C74

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

doi:10.1080/08927020701832173

Computational screening of metallofullerenes for nanoscience: Sr@C74

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

Chemistry and Biochemistry

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

7 Scopus citations

Abstract

Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.

Original language	English (US)
Pages (from-to)	17-21
Number of pages	5
Journal	Molecular Simulation
Volume	34
Issue number	1
DOIs	https://doi.org/10.1080/08927020701832173
State	Published - Jan 1 2008

Keywords

Carbon-based nanotechnology
Gibbs-energy evaluations
Metallofullerenes
Optimized syntheses
Saturated metal vapors
Stability islands

ASJC Scopus subject areas

Chemistry(all)
Information Systems
Modeling and Simulation
Chemical Engineering(all)
Materials Science(all)
Condensed Matter Physics

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10.1080/08927020701832173

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AU - Nagase, Shigeru

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AB - Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.

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KW - Optimized syntheses

KW - Saturated metal vapors

KW - Stability islands

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