教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌 WANG, BO-CHENG (瀏覽個人網頁)

標題:Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C76(Td) vs. La2@C76(Cs, 17490)
學年102
學期2
出版(發表)日期2014/05/01
作品名稱Towards Relative Populations of Non-Isomeric Metallofullerenes: La@C76(Td) vs. La2@C76(Cs, 17490)
作品名稱(其他語言)
著者Zdenĕk Slanina; Filip Uhlik; Lee, Shyi-Long; Wang, Bo-Cheng; Ludwik Adamowick; Mitsuaki Suzuki; Masayuki Haranka; Lai Feng; Xing Lu; Shigeru Nagase; Takeshi Akasaka
單位淡江大學化學學系
出版者Philadelphia: Taylor &; Francis Inc.
著錄名稱、卷期、頁數Fullerenes, Nanotubes and Carbon Nanostructures 22(1-3), pp.299-306
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.
關鍵字
語言英文(美國)
ISSN1536-383X
期刊性質國外
收錄於SCI;
產學合作
通訊作者Zdeněk Slanina
審稿制度
國別美國
公開徵稿
出版型式,紙本
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