Giant motion of La atom inside C82 cage

Eiji Nishibori; Masaki Takata; Makoto Sakata; Hiroshi Tanaka; Masaki Hasegawa; Hisanori Shinohara

doi:10.1016/S0009-2614(00)01079-4

Giant motion of La atom inside C₈₂ cage

Eiji Nishibori, Masaki Takata, Makoto Sakata, Hiroshi Tanaka, Masaki Hasegawa, Hisanori Shinohara

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

124 Citations (Scopus)

Abstract

An anomalous charge density distribution of La atom encapsulated in a C₈₂ cage has been revealed for La@C₈₂ by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C₈₂ cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C₈₂ (I) has C_2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) Å and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La³⁺@C₈₂^3-.

Original language	English
Pages (from-to)	497-502
Number of pages	6
Journal	Chemical Physics Letters
Volume	330
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)01079-4
Publication status	Published - 2000 Nov 17
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{77358ed2f1c34e78aec09bbd506bccab,

title = "Giant motion of La atom inside C82 cage",

abstract = "An anomalous charge density distribution of La atom encapsulated in a C82 cage has been revealed for La@C82 by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C82 cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C82 (I) has C2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) {\AA} and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La3+@C823-.",

author = "Eiji Nishibori and Masaki Takata and Makoto Sakata and Hiroshi Tanaka and Masaki Hasegawa and Hisanori Shinohara",

note = "Funding Information: We thank N. Sakabe and N. Watanabe for their experimental help at Photon Factory. We also thank S. Nagase and K. Kobayashi for valuable discussion. This work has been supported by the Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan, the Advanced Processes Research for the Future Program of JSPS, the TARA Sakabe Project, the Nippon Sheet Glass Foundation for Materials Science and Engineering, the Kurata Foundation, the Iketani Science and Technology Foundation and the Sumitomo Foundation. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",

year = "2000",

month = nov,

day = "17",

doi = "10.1016/S0009-2614(00)01079-4",

language = "English",

volume = "330",

pages = "497--502",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "5-6",

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TY - JOUR

T1 - Giant motion of La atom inside C82 cage

AU - Nishibori, Eiji

AU - Takata, Masaki

AU - Sakata, Makoto

AU - Tanaka, Hiroshi

AU - Hasegawa, Masaki

AU - Shinohara, Hisanori

N1 - Funding Information: We thank N. Sakabe and N. Watanabe for their experimental help at Photon Factory. We also thank S. Nagase and K. Kobayashi for valuable discussion. This work has been supported by the Grant-in-Aid for Scientific Research from the Ministry of Education, Science and Culture of Japan, the Advanced Processes Research for the Future Program of JSPS, the TARA Sakabe Project, the Nippon Sheet Glass Foundation for Materials Science and Engineering, the Kurata Foundation, the Iketani Science and Technology Foundation and the Sumitomo Foundation. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 2000/11/17

Y1 - 2000/11/17

N2 - An anomalous charge density distribution of La atom encapsulated in a C82 cage has been revealed for La@C82 by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C82 cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C82 (I) has C2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) Å and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La3+@C823-.

AB - An anomalous charge density distribution of La atom encapsulated in a C82 cage has been revealed for La@C82 by the maximum entropy method (MEM)/Rietveld analysis using synchrotron powder diffraction data. The obtained La atom charge density shows a feature almost like a bowl or a hemisphere, suggesting that the La atom has a giant motion (large amplitude motion) inside the C82 cage at room temperature. From the obtained MEM charge density, the main results are (1) the cage structure of La@C82 (I) has C2V symmetry; (2) La atom locates at an off-centered position adjacent to a six-membered ring of the carbon cage; (3) the nearest La-C distance is 2.55(8) Å and (4) the amount of charge transfer from the La atom to the carbon cage is about 3.2 e, which corresponds to the nominal electronic structure, La3+@C823-.

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