多面体和元素:直接的结构关系和不同的电子要求
E D Jemmis1, M M Balakrishnarajan
1School of Chemistry, University of Hyderabad, Hyderabad 500046, India. jemmis@uohyd.ernet.in
Journal of the American Chemical Society
|July 18, 2001
概括
基本元素是元素.
科学领域:
- 固态化学 固态化学
- 化学 化学 化学
- 材料科学是一种材料科学.
背景情况:
- 宏聚玻作为分子模型,用于理解元素的电子结构.
- 的β-面多态体表现出电子缺乏,对结构稳定性构成挑战.
- 的现有电子计数规则并不能完全解释元素多态的电子性质.
研究的目的:
- 阐明宏多面和元素之间的电子和结构连接.
- 通过模型分析β-面中的电子缺陷.
- 了解导致多态物稳定性的因素.
主要方法:
- 分子碎片使用酸作为模型系统来接近.
- 电子结构计算 (扩展的Hückel和B3LYP/6-31G).
- 核独立的化学转移计算.
- 对X射线结构研究的分析.
主要成果:
- 一个B57H36分子模型需要三个额外的电子超出标准规则,通过计算得到证实.
- B57H36(3+) 分子的芳香度与B12H12(2-) 相似.
- 混乱,包括部分占用和间歇性原子,对于beta-rhombohedral的电子充足性和稳定性至关重要.
结论:
- 理想化的β-体体结构在没有混乱的情况下是不稳定的.
- 混乱确保了电子充足,解释了这种多态的高热力学稳定性.
- 了解 - 元素的连接,可以了解富含的固体及其特性.
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