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了解钻石sp (((2)-缺陷与不和钻石类寡合体模型的理解

Tatyana S Zhuk¹, Tatyana Koso², Alexander E Pashenko¹

¹⊥Department of Organic Chemistry, Kiev Polytechnic Institute, pr. Pobedy 37, 03056 Kiev, Ukraine.

Journal of the American Chemical Society

|April 28, 2015

概括

研究人员合成了钻石状二元体和三元体,模拟了具有sp(2) - 缺陷的钻石. DFT和ab initio研究揭示了非局部化的电子结构,解释了钻石类材料中的高电荷流动性.

科学领域:

* 材料科学材料科学
* 计算化学计算机化学
* 纳米技术的使用

背景情况:

* 钻石,纳米尺寸的钻石碎片,在材料科学中至关重要.
*钻石表面的sp(2) - 缺陷会影响材料特性,例如电荷移动性.
* 了解钻石形模型的电子结构是控制材料行为的关键.

研究的目的:

*为了合成和表征钻石状二度体和三度体,作为具有sp(2) - 缺陷的钻石模型.
* 调查这些钻石状寡合体及其基离子的电子结构和自我组装特性.
* 探索C-H键功能化,用于随后对钻石状材料表面进行修改.

主要方法:

* 通过对应的子的麦克默里合合成钻石状二元和三元.
*使用光谱和结晶学技术进行表征.
*使用密度函数理论 (DFT) 和ab initio (MP2) 方法的计算研究.

主要成果:

*成功准备和表征纳米尺寸的钻石状二度和三度.
* DFT和ab initio方法准确地复制了实验几何和电离潜力.
* 范德瓦尔斯复合体表现出高度移位和对称的缺电子结构,表明显著的西格玛移位.

结论:

* diamondoid oligomers中观察到的西格玛移位与pi移位系统相似.
*非局部sp(2) 缺陷有助于钻石类材料的高表面电荷流动性.
*获得了功能化钻石类衍生物 (素,氧),使其能够进一步附着和修改表面.

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