Theoretical Investigations of the Reactions of N- and O-Containing Species on a C(100):H 2 × 1 Reconstructed Diamond Surface.
Theoretical Investigations of the Reactions of N- and O-Containing Species on a C(100):H 2 × 1 Reconstructed Diamond Surface.
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含 N 和 O 物质在 C(100):H 2 × 1 重构金刚石表面上反应的理论研究。
DOI：
10.1021/acs.jpca.7b00466
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Kelly MW
中科院分区：
文献类型：
--
作者：
Kelly MW
采用量子力学和量子力学/分子力学混合团簇模型，研究了微波活化C/H混合气体（含微量N或O）化学气相沉积（CVD）过程中，气相NHx（x = 0-2）、CNHx（x= 0，1）和OH自由基与C（100）：H2 × 1金刚石表面C-C二聚体键发生加成和结合的可能反应机理.确定了三种N掺入途径，由N、NH和CN（H）添加到表面自由基位点引发，而仅OH添加被认为是O掺入的前体。每一个示出通过开环/闭环反应机制类似于先前确定的情况下，在金刚石生长的CH 3添加（和CH 2掺入）从纯C/H等离子体进行。的N原子和NH自由基接近生长的金刚石表面的相对丰度的基础上，前者被确定为更可能的载体的N原子出现在CVD生长的金刚石，但快速H-移位反应postaddition鼓励认为，NH是更可能的迁移和合并物种。CN自由基加成被认为不太可能，但仍然是一个有趣的前景，因为如果达到闭环结构，这种机制具有添加两个重原子的效果，其中N原子位于当前生长层上方，从而为下一层生长提供潜在的成核位点。
Quantum mechanical and hybrid quantum mechanical/molecular mechanical cluster models were used to investigate possible reaction mechanisms whereby gas-phase NHx(x= 0–2), CNHx(x= 0, 1), and OH radicals can add to, and incorporate in, a C–C dimer bond on the C(100):H 2 × 1 diamond surface during chemical vapor deposition (CVD) from microwave-activated C/H containing gas mixtures containing trace amounts of added N or O. Three N incorporation routes are identified, initiated by N, NH, and CN(H) addition to a surface radical site, whereas only OH addition was considered as the precursor to O incorporation. Each is shown to proceed via a ring-opening/ring-closing reaction mechanism analogous to that identified previously for the case of CH3addition (and CH2incorporation) in diamond growth from a pure C/H plasma. On the basis of the relative abundances of N atoms and NH radicals close to the growing diamond surface, the former is identified as the more probable carrier of the N atoms appearing in CVD grown diamond, but fast H-shifting reactions postaddition encourage the view that NH is the more probable migrating and incorporating species. CN radical addition is deemed less probable but remains an intriguing prospect, since, if the ring-closed structure is reached, this mechanism has the effect of adding two heavy atoms, with the N atom sitting above the current growth layer and thus offering a potential nucleation site for next-layer growth.
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DOI：
10.1021/jp306191y
发表时间：
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期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Richley JC
通讯作者：
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