在扩展系统中的平面四坐标碳
Pattath D Pancharatna1, Miguel Angel Méndez-Rojas, Gabriel Merino
1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.
Journal of the American Chemical Society
|November 19, 2004
概括
研究人员探索将一种新的碳系统,C(5)(2-),扩展到聚合物中. 他们发现,通过终端碳的协调是有利的,导致潜在的新材料,如C(5) M(x).
科学领域:
- 理论化学 理论化学
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
背景情况:
- 一个新的平面四坐标碳系统,C(5)(2-),已被提出.
- 这种独特的结构提供了扩展到扩展网络的潜力.
研究的目的:
- 研究将C(5)(2-) 单元扩展到一个,两个和三维系统的可能性.
- 为了探索C(5)(2-) 在反的存在下聚合的过程.
主要方法:
- 分析了C(5)(2-) 的电子结构.
- 计算检查和几何优化二次数 (例如,C(10) Li(3-),C(10) Li(4) 和三次数 (C(15) Li(6).
- 对潜在的聚合物系统进行带结构计算和能量评估.
主要成果:
- 通过终端碳的协调被确定为寡合物和聚合物的首选模式.
- 确定了C(5) M(x) 系统 (其中M = Li,Be,Pt,Zn) 的几种可信的固体测量法.
- 评估了这些潜在的聚合物材料的电子和结构合理性.
结论:
- 该C(5)(2-) 单元可以扩展到聚合物结构.
- 该研究为设计具有可调节电子特性的新型碳基材料提供了基础.
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