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Importance of Interfacial Structures in the Catalytic Effect of Transition Metals on Diamond Growth
Cited 1 time in
Web of Science
Cited 1 time in Scopus
- Authors
- Issue Date
- 2021-10
- Publisher
- American Chemical Society
- Citation
- ACS Omega, Vol.6 No.42, pp.28432-28440
- Abstract
- 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.
- ISSN
- 2470-1343
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