期刊
CHEMICAL COMMUNICATIONS
卷 48, 期 64, 页码 7937-7939出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cc32995f
关键词
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资金
- CREST grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from JST
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan under the Strategic Programs for Innovative Research (SPIRE)
- Computational Materials Science Initiative (CMSI)
- Fukui Fellowship, Kyoto University
Graphene nucleation on Ni(111) has been modeled using QM/MD simulations. We demonstrate that graphene precursor nucleation can occur underneath the catalyst surface. In addition, a Ni(111) step-edge is not a static structure, as is often assumed; it is instead highly malleable, being deformed and subsequently healed during graphene nucleation.
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