Tight-Binding Calculation of Growth Mechanism of Graphene on Ni(111) Surface
Year: 2012
Author: Chen Zhou, Jing Hu, Yuan Tian, Qian-Ying Zhao, Ling Miu, Jian-Jun Jiang
Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 3 : pp. 270–278
Abstract
The nucleation of graphene on Ni surface, as well as on the step, is studied using a tight binding method of SCC-DFTB. The result demonstrates that the fcc configuration has the lowest total energy and thus is the most stable one compared to the other two structures when benzene ring is absorbed on the Ni(111) surface. The activity of marginal growth graphene's carbon atoms decreases from the boundary to the center, when they are absorbed on the substrate. Graphene layer can grow continuously on step surface formed by intersection of Ni(111) and Ni(1ˉ11) surface. Meanwhile, a mismatch will occur between the graphene layer and Ni surface and thus leads to flaws when the layer grows larger. Reducing the mismatch between the graphene and the step surface will benefit the growth of graphene of large area and high quality.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.101411.111611a
Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 3 : pp. 270–278
Published online: 2012-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: graphene metallic substrate surface structure growth on step tight binding approximation.
Author Details
Chen Zhou Email
Jing Hu Email
Yuan Tian Email
Qian-Ying Zhao Email
Ling Miu Email
Jian-Jun Jiang Email