Journal
ACS OMEGA
Volume 6, Issue 42, Pages 28432-28440Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.1c05005
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Funding
- Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) - Ministry of Science, ICT and Future Planning (MSIT) [NRF-2013M3A6B1078874]
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [2020R1A5A6017701]
- BK21PLUS SNU Materials Division for Educating Creative Global Leaders [21A20131912052]
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Ab initio calculations were used to study the interaction between transition metals and diamond surfaces. Results showed that transition metals in the middle of the periodic table prefer one structure, while those on the sides prefer another. Early transition metals tend to form carbides rather than directly interact with the diamond surface.
Here, using ab initio calculations, we investigated the interaction between transition metals (M) and diamond C(111) surfaces. As a physical parameter describing the catalytic effect of a transition metal on diamond growth, we considered interfacial energy difference, Delta E-int, between 1 x 1 and 2 x 1 models of M/C(111). The results showed that the transition-metal elements in the middle of the periodic table (groups 4-10) favor a 1 x 1 M/C(111) structure with diamond bulk-like interfaces, while the elements at the sides of the periodic table (groups 3, 11, and 12) favor a 2 x 1 M/C(111) structure with the 2 x 1 Pandey chain structure of C(111) underneath M. In addition, calculations of MC carbide formation for early transition metals (groups 3-6) showed that they have a tendency to form MC rather than M/C(111), which explains their low efficiency as catalysts for diamond growth. Further analysis suggests that Delta E-int, could serve as another parameter (catalytic descriptor) for describing catalytic diamond growth in addition to the conventional parameter of the melting temperature of M.
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