钻石
石墨
成核
化学物理
材料科学
纳米技术
碳纤维
蚀刻(微加工)
化学工程
金刚石材料性能
化学
复合材料
有机化学
复合数
工程类
图层(电子)
作者
Alessandro De Vita,Giulia Galli,Andrew Canning,Roberto Car
出处
期刊:Nature
[Springer Nature]
日期:1996-02-01
卷期号:379 (6565): 523-526
被引量:115
摘要
GRAPHITIZATION of diamond at ambient pressure was first observed in the 1920s1,2, but the mechanisms responsible for this transformation and, in particular, those underlying the nucleation and growth of graphite in diamond, remain controversial3–5. In addition to their fundamental interest, these processes have technological relevance—for example, for the growth by chemical vapour deposition6 of diamond-like films, which sometimes include graphitic islands7. Here we report the results of first-principles molecular dynamics simulations of a surface-induced diamond-to-graphite transition, which provide a microscopic model for the early stages of the graphitization process. We find that a well defined diamond/graphite interface forms during the transition; the electronic properties of the atoms at this interface suggest that they are highly chemically active sites. In addition to its relevance to graphite inclusion in diamond films, our model should yield insight into the process of selective etching in vapour-deposited carbon films, and possibly also into diamond nucleation.
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