Magic Carbon Clusters in the Chemical Vapor Deposition Growth of Graphene

Ground-state structures of supported C clusters, C N (N = 16, ..., 26), on four selected transition metal surfaces [Rh(111), Ru(0001), Ni(111), and Cu(111)] are systematically explored by ab initio calculations. It is found that the core–shell structured C21, which is a fraction of C60 possessing th...

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Published inJournal of the American Chemical Society Vol. 134; no. 6; pp. 2970 - 2975
Main Authors Yuan, Qinghong, Gao, Junfeng, Shu, Haibo, Zhao, Jijun, Chen, Xiaoshuang, Ding, Feng
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 15.02.2012
Subjects
copper
dimerization
geometry
graphene
nickel
scanning tunneling microscopy
vapors
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Summary:Ground-state structures of supported C clusters, C N (N = 16, ..., 26), on four selected transition metal surfaces [Rh(111), Ru(0001), Ni(111), and Cu(111)] are systematically explored by ab initio calculations. It is found that the core–shell structured C21, which is a fraction of C60 possessing three isolated pentagons and C 3v symmetry, is a very stable magic cluster on all these metal surfaces. Comparison with experimental scanning tunneling microscopy images, dI/dV curves, and cluster heights proves that C21 is the experimentally observed dominating C precursor in graphene chemical vapor deposition (CVD) growth. The exceptional stability of the C21 cluster is attributed to its high symmetry, core–shell geometry, and strong binding between edge C atoms and the metal surfaces. Besides, the high barrier of two C21 clusters’ dimerization explains its temperature-dependent behavior in graphene CVD growth.
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ISSN:0002-7863
1520-5126
1520-5126
DOI:10.1021/ja2050875