Towards relative populations of non-isomeric metallofullerenes: La@C 76() vs. La2@C76(,17490)

Zdeněk Slanina; Filip Uhlík; Shyi Long Lee; Bo Cheng Wang; Ludwik Adamowicz; Mitsuaki Suzuki; Masayuki Haranaka; Lai Feng; Xing Lu; Shigeru Nagase; Takeshi Akasaka

doi:10.1080/1536383X.2013.863764

Towards relative populations of non-isomeric metallofullerenes: La@C ₇₆() vs. La₂@C₇₆(,17490)

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Bo Cheng Wang, Ludwik Adamowicz, Mitsuaki Suzuki, Masayuki Haranaka, Lai Feng, Xing Lu, Shigeru Nagase, Takeshi Akasaka

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

7 Scopus citations

Abstract

Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La @C (,17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C isomer is selected-the IPR-C ()-cage based endohedral La@C (). In the relevant temperature region, the La @C (,17490) species should be considerably more populated compared to La@C (). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.

Original language	English (US)
Pages (from-to)	299-306
Number of pages	8
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	22
Issue number	1-3
DOIs	https://doi.org/10.1080/1536383X.2013.863764
State	Published - Jan 1 2014

Keywords

IPR/non-IPR cages
La endohedrals
encapsulate motions
metallofullerenes
relative populations

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.2013.863764

Cite this

@article{9c0e5558ff594bfbbac343913a541f16,

title = "Towards relative populations of non-isomeric metallofullerenes: La@C 76() vs. La2@C76(,17490)",

abstract = "Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La @C (,17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C isomer is selected-the IPR-C ()-cage based endohedral La@C (). In the relevant temperature region, the La @C (,17490) species should be considerably more populated compared to La@C (). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.",

keywords = "IPR/non-IPR cages, La endohedrals, encapsulate motions, metallofullerenes, relative populations",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Lee, {Shyi Long} and Wang, {Bo Cheng} and Ludwik Adamowicz and Mitsuaki Suzuki and Masayuki Haranaka and Lai Feng and Xing Lu and Shigeru Nagase and Takeshi Akasaka",

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).",

year = "2014",

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doi = "10.1080/1536383X.2013.863764",

language = "English (US)",

volume = "22",

pages = "299--306",

journal = "Fullerenes Nanotubes and Carbon Nanostructures",

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T1 - Towards relative populations of non-isomeric metallofullerenes

T2 - La@C 76() vs. La2@C76(,17490)

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Lee, Shyi Long

AU - Wang, Bo Cheng

AU - Adamowicz, Ludwik

AU - Suzuki, Mitsuaki

AU - Haranaka, Masayuki

AU - Feng, Lai

AU - Lu, Xing

AU - Nagase, Shigeru

AU - Akasaka, Takeshi

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

Y1 - 2014/1/1

N2 - Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La @C (,17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C isomer is selected-the IPR-C ()-cage based endohedral La@C (). In the relevant temperature region, the La @C (,17490) species should be considerably more populated compared to La@C (). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.

AB - Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely La @C (,17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of nonisomeric metallofullerenes. As a comparative reference structure, the most stable La@C isomer is selected-the IPR-C ()-cage based endohedral La@C (). In the relevant temperature region, the La @C (,17490) species should be considerably more populated compared to La@C (). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.

KW - IPR/non-IPR cages

KW - La endohedrals

KW - encapsulate motions

KW - metallofullerenes

KW - relative populations

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