Different Factors Govern Chlorination and Encapsulation in Fullerenes: The Case of C66

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• 作者：N煤ria Alegret ; Laura Abella ; Khalid Azmani ; Antonio Rodr铆guez-Fortea ; Josep M. Poblet
• 刊名：Inorganic Chemistry
• 出版年：2015
• 出版时间：August 3, 2015
• 年：2015
• 卷：54
• 期：15
• 页码：7562-7570
• 全文大小：758K
• ISSN：1520-510X

文摘

C₆₆ is one of the smallest fullerenes that is able to encapsulate more than one metal atom, as in Sc₂@C₆₆, as well as to get chlorinated at a low level, C₆₆Cl₁₀ or C₆₆Cl₆. We show here, with the help of computations at density functional theory level, that these two means of obtaining derivatives of non-isolated pentagon rule fullerenes are dictated by different factors. Chlorination takes place at temperatures lower than 2000 K, once the neutral fullerenes are formed. Encapsulation is, however, mainly governed by the charge transfer, although the Sc路路路Sc distance is also playing a role in the stability of Sc₂@C₆₆.