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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >CARBON-FLUORINE BONDINGS OF FLUORINATED FULLERENE AND GRAPHITE
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CARBON-FLUORINE BONDINGS OF FLUORINATED FULLERENE AND GRAPHITE

机译：氟化富勒烯和石墨的碳氟键合

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摘要

Carbon-fluorine bondings of fluorinated fullerenes and fluorine-graphite intercalation compound CxF were investigated in detail on the basis of XPS data and the potential model using the charge distribution calculated by semiempirical method. It has been confirmed by the present study that two peaks in the CI, spectra observed for fluorinated fullerenes are assigned to carbon atoms bonded to fluorine atoms and those unbound to fluorine atoms, and the small difference in charges and Madelung potentials of fluorine atoms in different circumstances well explains the single peak in F-1s spectra of fluorinated fullerenes. In the calculated structures of 1,3-C60F2 and 1,2-C60Fx (x = 2-6) used as the models of CxF, three kinds of carbon-fluorine bondings were observed corresponding to nearly ionic, semicovalent and covalent C-F bondings. The calculated result supports that the bi-intercalation structure of stage 1 CxF consists of nearly ionic and semi-covalent fluorines. [References: 24]
机译：根据XPS数据和电势模型，使用半经验方法计算得出的电荷分布，详细研究了氟化富勒烯与氟-石墨插层化合物CxF的碳氟键。本研究已证实，在氟化物富勒烯的CI中观察到的两个峰分别归属于与氟原子键合的碳原子和未与氟原子键合的碳原子，并且氟原子的电荷和马德隆电势的小差异情况很好地解释了氟化富勒烯F-1s光谱中的单个峰。在用作CxF模型的1,3-C60F2和1,2-C60Fx（x = 2-6）的计算结构中，观察到三种碳氟键，分别对应于几乎离子，半共价和共价的C-F键。计算结果支持阶段1 CxF的双插入结构由几乎离子和半共价的氟组成。 [参考：24]

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