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 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

Cite this

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title = "Computational screening of metallofullerenes for nanoscience: Sr@C74",

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.",

keywords = "Carbon-based nanotechnology, Gibbs-energy evaluations, Metallofullerenes, Optimized syntheses, Saturated metal vapors, Stability islands",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lee, {Shyi Long} and Ludwik Adamowicz and Shigeru Nagase",

note = "Funding Information: The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, for Scientific Research on Priority Area (A), and for the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan, by the National Science Council, Taiwan-ROC, and by the Czech National Research Program {\textquoteleft}Information Society{\textquoteright} (Czech Acad. Sci. 1ET401110505).",

year = "2008",

month = jan,

doi = "10.1080/08927020701832173",

language = "English (US)",

volume = "34",

pages = "17--21",

journal = "Molecular Simulation",

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T1 - Computational screening of metallofullerenes for nanoscience

T2 - Sr@C74

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Nagase, Shigeru

N1 - Funding Information: The reported research has been supported by a Grant-in-aid for NAREGI Nanoscience Project, for Scientific Research on Priority Area (A), and for the Next Generation Super Computing Project, Nanoscience Program, MEXT, Japan, by the National Science Council, Taiwan-ROC, and by the Czech National Research Program ‘Information Society’ (Czech Acad. Sci. 1ET401110505).

PY - 2008/1

Y1 - 2008/1

N2 - 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.

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.

KW - Carbon-based nanotechnology

KW - Gibbs-energy evaluations

KW - Metallofullerenes

KW - Optimized syntheses

KW - Saturated metal vapors

KW - Stability islands

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DO - 10.1080/08927020701832173

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JF - Molecular Simulation

SN - 0892-7022

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Computational screening of metallofullerenes for nanoscience: Sr@C74

Abstract

Keywords

ASJC Scopus subject areas

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