In situ infrared spectroscopic and density-functional studies of the cross-linked structure of one-dimensional C60 polymer
In situ infrared spectroscopic and density-functional studies of the cross-linked structure of one-dimensional C60 polymer
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DOI：
10.1063/1.3462446
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发表时间：
2010-08
影响因子：
3.2
通讯作者：
A. Takashima;J. Onoe;T. Nishii
中科院分区：
文献类型：
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作者：
A. Takashima;J. Onoe;T. Nishii
在60-300K温度范围内，我们用原位红外光谱研究了电子束辐照的C60薄膜的红外光谱。红外光谱的辐射时间演化表明，当电子束诱导的C60聚合达到饱和时，在565和1340 cm−1附近出现了两个高强度的新峰。为了明确地确定聚合物的交联结构，我们用第一性原理密度泛函计算，将红外光谱与由一般Stone-Wales(GSW)重排得到的所有C120稳定异构体的交联结构的理论光谱进行了比较。由于每个C120异构体与其对应的一维(1D)C60聚合物具有相同的交联型结构，因此从C120的交联型结构得到的红外光谱模式与从相应的一维聚合物得到的红外光谱模式相近。实验和理论红外光谱的比较表明，一维花生型C60聚合物具有较强的交联能力.
We have examined the infrared (IR) spectra of electron-beam (EB) irradiated C60 films, using in situ IR spectroscopy in the temperature range of 60–300 K. The irradiation-time evolution of the IR spectra shows that two highly intense new peaks finally appear around 565 and 1340 cm−1 when the EB-induced C60 polymerization was saturated. To determine the cross-linked structure of the polymer explicitly, we have compared the IR spectra with theoretical spectra obtained from the cross-linked structure of all C120 stable isomers derived from the general Stone–Wales (GSW) rearrangement, using first-principles density-functional calculations. Since each C120 isomer has the same cross-linked structure as that of its corresponding one-dimensional (1D) C60 polymer, the IR modes obtained from the cross-linked structure of C120 are close to those obtained from the corresponding 1D polymer. Comparison between the experimental and theoretical IR spectra suggests that the 1D peanut-shaped C60 polymer has a cross-linked ...