Sm@C74: Computed relative isomeric populations

Zdeněk Slanina; Filip Uhlík; Shyi Long Lee; Ludwik Adamowicz; Lai Feng; Midori O. Ishitsuka; Takahiro Tsuchiya; Xiang Zhao; Shigeru Nagase

doi:10.1080/1536383X.2013.804813

Sm@C₇₄: Computed relative isomeric populations

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Lai Feng, Midori O. Ishitsuka, Takahiro Tsuchiya, Xiang Zhao, Shigeru Nagase

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

4 Scopus citations

Abstract

Density-functional theory (DFT) calculations are reported for Sm@C ₇₄, namely for Sm encapsulation in the IPR (isolated pentagon rule) C₇₄ cage and in two C₇₄ cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C₇₄ endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.

Original language	English (US)
Pages (from-to)	235-242
Number of pages	8
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	22
Issue number	1-3
DOIs	https://doi.org/10.1080/1536383X.2013.804813
State	Published - Jan 1 2014

Keywords

Gibbs free energy
IPR/non-IPR fullerenes
Sm metallofullerenes
endohedral stabilities
molecular electronics

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2013.804813

Cite this

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title = "Sm@C74: Computed relative isomeric populations",

abstract = "Density-functional theory (DFT) calculations are reported for Sm@C 74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C74 cage and in two C74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.",

keywords = "Gibbs free energy, IPR/non-IPR fullerenes, Sm metallofullerenes, endohedral stabilities, molecular electronics",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lee, {Shyi Long} and Ludwik Adamowicz and Lai Feng and Ishitsuka, {Midori O.} and Takahiro Tsuchiya and Xiang Zhao and Shigeru Nagase",

note = "Funding Information: The reported research has been supported by the National Science Council, Taiwan-ROC; by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, “pi-Space”), Scientific Research (A) (No. 20245006), Nanotechnology Support Project, the Next Generation Super Computing Project (Nanoscience Project), Nanotechnology Support Project, and Scientific Research on Priority Area (Nos. 20036008, 20038007) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan; and by the Ministry of Education of the Czech Republic (MSM0021620857), including the access to the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities, and the Czech Science Foundation/GACR (P208/10/0179).",

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doi = "10.1080/1536383X.2013.804813",

language = "English (US)",

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AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Feng, Lai

AU - Ishitsuka, Midori O.

AU - Tsuchiya, Takahiro

AU - Zhao, Xiang

AU - Nagase, Shigeru

N1 - Funding Information: The reported research has been supported by the National Science Council, Taiwan-ROC; by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, “pi-Space”), Scientific Research (A) (No. 20245006), Nanotechnology Support Project, the Next Generation Super Computing Project (Nanoscience Project), Nanotechnology Support Project, and Scientific Research on Priority Area (Nos. 20036008, 20038007) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan; and by the Ministry of Education of the Czech Republic (MSM0021620857), including the access to the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities, and the Czech Science Foundation/GACR (P208/10/0179).

PY - 2014/1/1

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N2 - Density-functional theory (DFT) calculations are reported for Sm@C 74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C74 cage and in two C74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.

AB - Density-functional theory (DFT) calculations are reported for Sm@C 74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C74 cage and in two C74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.

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