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    題名: Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C76(Td) vs. La2@C76(Cs, 17490)
    作者: Zdenĕk Slanina;Filip Uhlik;Lee, Shyi-Long;Wang, Bo-Cheng;Ludwik Adamowick;Mitsuaki Suzuki;Masayuki Haranka;Lai Feng;Xing Lu;Shigeru Nagase;Takeshi Akasaka
    貢獻者: 淡江大學化學學系
    關鍵詞: metallofullerenes;La endohedrals;relative populations;IPR/non-IPR cages;encapsulate motions
    日期: 2014-05-01
    上傳時間: 2014-09-15 15:13:33 (UTC+8)
    出版者: Philadelphia: Taylor & Francis Inc.
    摘要: 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.
    關聯: Fullerenes, Nanotubes and Carbon Nanostructures 22(1-3), pp.299-306
    DOI: 10.1080/1536383X.2013.863764
    顯示於類別:[化學學系暨研究所] 期刊論文

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