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arXiv 1707.04396cond-mat.mtrl-sciphysics.atm-clusphysics.chem-ph
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石墨烯CVD在Ru和Rh上生长过程中的神奇石墨烯团簇形成

Magic Graphene Clusters Formation in the graphene CVD growth process on Ru and Rh

Junfeng Gao, Feng Ding

摘要:

为了改善石墨烯的原子控制化学气相沉积(CVD)生长,理解在各种催化剂表面上从各种碳物质到石墨烯核的演变是必不可少的。在实验上,人们在Ru(0001),Rh(111)表面上观察到了超稳定的碳团簇,但其结构和形成过程仍存在很大争议。利用从头计算和动力学分析,我们发现了一种特殊类型的碳团簇,由一个C21核心和一些悬挂的C原子周围,是非常稳定的尺寸范围从21到27。其中最稳定的一种是C24的异构体,其特征是三个悬挂的C原子连接到C21(表示为C21-3C),是实验观察最有希望的候选者。C21-3C的超稳定性来源于稳定的核心和催化剂表面对悬挂碳原子的适当钝化。

英文摘要:

To improve atomically controlled chemical vapor deposition (CVD) growth of graphene, understanding the evolution from various carbon species to a graphene nuclei on various catalyst surfaces is essential. Experimentally, an ultra-stable carbon cluster on Ru(0001), Rh(111) surfaces was observed, while its structure and formation process were still under highly debate. Using ab initio calculations and kinetic analyses, we disclosed a specific type of carbon clusters, composed of a C21 core and a few dangling C atoms around, were exceptional stable in the size range from 21 to 27. The most stable one of them, an isomer of C24 characterized as three dangling C atoms attached to the C21 (denoted as C21-3C), is the most promising candidate for the experimental observation. The ultra-stability of C21-3C originates from both the stable core and the appropriate passivation of dangling carbon atoms by the catalyst surface.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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