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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/98703


    Title: Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C76(Td) vs. La2@C76(Cs, 17490)
    Authors: Zdenĕk Slanina;Filip Uhlik;Lee, Shyi-Long;Wang, Bo-Cheng;Ludwik Adamowick;Mitsuaki Suzuki;Masayuki Haranka;Lai Feng;Xing Lu;Shigeru Nagase;Takeshi Akasaka
    Contributors: 淡江大學化學學系
    Keywords: metallofullerenes;La endohedrals;relative populations;IPR/non-IPR cages;encapsulate motions
    Date: 2014-05-01
    Issue Date: 2014-09-15 15:13:33 (UTC+8)
    Publisher: Philadelphia: Taylor & Francis Inc.
    Abstract: Recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely LaTd@Cs(Td, 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@cCs isomer is selected — the IPR-C 2(76)-cage based endohedral La@cCs(76). In the relevant temperature region, the La 76@cTd(76, 17490) species should be considerably more populated compared to La@cTd(2). The new computational stability treatment is applicable to a wider spectrum of nonisomeric metallofullerenes.
    Relation: Fullerenes, Nanotubes and Carbon Nanostructures 22(1-3), pp.299-306
    DOI: 10.1080/1536383X.2013.863764
    Appears in Collections:[化學學系暨研究所] 期刊論文

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