Computations of production yields for Ba@C74 and Yb@C74

Zdenek Slanina; Filip Uhli'k; Shyi Long Lee; Ludwik Adamowicz; Shigeru Nagase

doi:10.1080/08927020601001929

Computations of production yields for Ba@C74 and Yb@C74

Zdenek Slanina, Filip Uhli'k, Shyi Long Lee, Ludwik Adamowicz, Shigeru Nagase

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

8 Scopus citations

Abstract

The paper reports computations for two C74-based endohedrals - Ba@C74 and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs energy-based evaluations of the production abundances for different metallofullerenes, for the first time including saturated metal pressures into consideration. The computations show that the saturated metal pressures can substantially modulate the production yields.

Original language	English (US)
Pages (from-to)	563-568
Number of pages	6
Journal	Molecular Simulation
Volume	33
Issue number	7
DOIs	https://doi.org/10.1080/08927020601001929
State	Published - Jun 2007

Keywords

Carbon-based nanotechnology
Gibbs-energy evaluations
Metallofullerenes
Molecular electronics
Optimized syntheses
Saturated metal vapors

ASJC Scopus subject areas

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

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10.1080/08927020601001929

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@article{64604d71ea094e1c846ad3a50021a5d8,

title = "Computations of production yields for Ba@C74 and Yb@C74",

abstract = "The paper reports computations for two C74-based endohedrals - Ba@C74 and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs energy-based evaluations of the production abundances for different metallofullerenes, for the first time including saturated metal pressures into consideration. The computations show that the saturated metal pressures can substantially modulate the production yields.",

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

author = "Zdenek Slanina and Filip Uhli'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, and for Scientific Research on Priority Area (A) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and by the Czech National Research Program “Information Society” (Czech Acad. Sci. 1ET401110505). Last but not least, referee{\textquoteright}s suggestions are highly appreciated, too.",

year = "2007",

month = jun,

doi = "10.1080/08927020601001929",

language = "English (US)",

volume = "33",

pages = "563--568",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor and Francis Ltd.",

number = "7",

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TY - JOUR

T1 - Computations of production yields for Ba@C74 and Yb@C74

AU - Slanina, Zdenek

AU - Uhli'k, 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, and for Scientific Research on Priority Area (A) from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and by the Czech National Research Program “Information Society” (Czech Acad. Sci. 1ET401110505). Last but not least, referee’s suggestions are highly appreciated, too.

PY - 2007/6

Y1 - 2007/6

N2 - The paper reports computations for two C74-based endohedrals - Ba@C74 and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs energy-based evaluations of the production abundances for different metallofullerenes, for the first time including saturated metal pressures into consideration. The computations show that the saturated metal pressures can substantially modulate the production yields.

AB - The paper reports computations for two C74-based endohedrals - Ba@C74 and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs energy-based evaluations of the production abundances for different metallofullerenes, for the first time including saturated metal pressures into consideration. The computations show that the saturated metal pressures can substantially modulate the production yields.

KW - Carbon-based nanotechnology

KW - Gibbs-energy evaluations

KW - Metallofullerenes

KW - Molecular electronics

KW - Optimized syntheses

KW - Saturated metal vapors

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U2 - 10.1080/08927020601001929

DO - 10.1080/08927020601001929

M3 - Article

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SN - 0892-7022

VL - 33

SP - 563

EP - 568

JO - Molecular Simulation

JF - Molecular Simulation

IS - 7

ER -

Computations of production yields for Ba@C74 and Yb@C74

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Keywords

ASJC Scopus subject areas

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