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First-Principles Phase Diagram of Magic-Sized Carbon Clusters on Ru(0001) and Rh(111) Surfaces

Author(s)
Gao, JunfengDing, Feng
Issued Date
2015-05
DOI
10.1021/jp5118536
URI
https://scholarworks.unist.ac.kr/handle/201301/31259
Fulltext
https://pubs.acs.org/doi/10.1021/jp5118536
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v.119, no.20, pp.11086 - 11093
Abstract
Recent theoretical and experimental explorations have indicated that magic-sized clusters C-21 and/or C-21-3C play an important role in graphene chemical vapor deposition growth on both Ru(0001) and Rh(111) surfaces. However, the evolution and stability of these clusters under various conditions are not clear. Here we systemically investigated the stability and phase diagram of the probable C-21, C-21-3C, and 7-6MR clusters and their related polycyclic hydrocarbon clusters on the two metal surfaces. Taking temperature and the chemical potential of ambient H atom into account yielded phase diagrams that agree well with experimental observations.
Publisher
AMER CHEMICAL SOC
ISSN
1932-7447
Keyword
VAPOR-DEPOSITION GROWTHTOTAL-ENERGY CALCULATIONSAB-INITIOGRAPHENE OXIDETHERMAL-CONDUCTIVITYCVD GRAPHENEHYDROGENTRANSPARENTNUCLEATIONSTABILITY

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