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钻石化 ((111) 表面按密度的功能理论

Yusen Zheng^1,2, Alon Hoffman², Kai Huang¹

¹Chemistry Program, Guangdong Technion-Israel Institute of Technology, 241 Daxue Road, Shantou, Guangdong Province 515063, China.

The Journal of chemical physics

|June 6, 2024

概括

密度函数理论揭示了钻石表面上的各种物种. 表面终结和重建决定了微波N2等离子下吸附,结合和脱吸动态.

科学领域:

材料科学材料科学材料科学
表面科学是一门学科.
计算化学计算化学

背景情况:

钻石111) 表面表现出各种各样的终结和重建.
等离子体与钻石的相互作用对于材料的功能化至关重要.

研究的目的:

通过密度函数理论研究物种吸附和钻石上的热演变.
阐明表面结构在合和脱落中的作用.

主要方法:

密度函数理论 (DFT) 的计算.
模拟裸体和化钻石111) 表面 (C111) - 2 × 1,类似石墨的C111),C111) - 2 × 1-H,C111) - 1 × 1-H).
微波N2等离子体冲击的模拟.

主要成果:

N2 ((ad) 是赤裸钻石领域的主要物种,通过协同的C-N键断裂去吸收.
在化钻石上通过N2插入形成 (NH) 2 (ad) 形式.
(NH) 2 ((ad) 的溶解不同:在C ((111) - 2) × 1-H上是序列的,在C ((111) - 1) × 1-H上是协调的.

结论:

钻石上的表面终点和重建解释了观察到的物种的多样性.
DFT提供了有关吸附,结合,振动和脱吸机制的见解.
了解这些表面动态是控制钻石材料中的结合的关键.

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