在高压和高温下对C60进行拓化学3D聚合
Shoji Yamanaka1, Nagesh S Kini, Akira Kubo
1Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, Higashi-Hiroshima 739-8527, Japan.
Journal of the American Chemical Society
|March 12, 2008
概括
高压和高温处理将富勒C60转化为3D聚合物,其硬度与立方化相当. 这种新型材料具有半导体带结构,表明了潜在的电子应用.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 化学 化学 化学
背景情况:
- 富勒,特别是C60,是碳的异构体,具有独特的分子结构.
- 研究C60的高压和高温行为可以导致具有增强性质的新材料.
研究的目的:
- 在极端条件下合成和描述C60的三维 (3D) 聚合物.
- 为了确定产生的C60聚合物的结构,机械和电子特性.
主要方法:
- 在500-600°C时将烯C60单体晶体压缩到15 GPa.
- 微维克斯硬度测试.
- 单晶X射线结构分析.
- 一开始的几何优化和分子动力学计算.
- 带结构计算和电导度测量.
主要成果:
- 形成一个面中心立方 (fcc) 阶段的C60高微维克尔硬度 (4500公斤/毫米2).
- 识别了具有 [2+2] 循环添加的 3D C60 聚合物结构,尽管初始计算表明具有 [3+3] 循环添加的圆柱体 (R) 结构.
- 该fcc阶段是rhombohedral阶段的平均结构.
- 三维C60聚合物 (R结构) 具有0.25 eV的激活能量,具有半导体特性.
结论:
- 高压和高温合成产生了一种具有异常硬度的新3D C60聚合物.
- 结构是一个方体相,fcc相是一个平均表示.
- 该材料表现出半导体行为,为其在电子设备中的使用开辟了道路.
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