Importance of Interfacial Structures in the Catalytic Effect of Transition Metals on Diamond Growth

Jeong Woo Yang; Jong Hwan Park; Min Gyo Byun; Nong Moon Hwang; Jinwoo Park; Byung Deok Yu

doi:10.1021/acsomega.1c05005

Importance of Interfacial Structures in the Catalytic Effect of Transition Metals on Diamond Growth

ACS Omega. 2021 Oct 13;6(42):28432-28440. doi: 10.1021/acsomega.1c05005. eCollection 2021 Oct 26.

Authors

Jeong Woo Yang¹, Jong Hwan Park¹, Min Gyo Byun¹, Nong Moon Hwang¹, Jinwoo Park², Byung Deok Yu²

Affiliations

¹ Department of Materials Science and Engineering, Seoul National University, Seoul 08826, Republic of Korea.
² Department of Physics, University of Seoul, Seoul 02504, Republic of Korea.

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, ΔE _int, between 1 × 1 and 2 × 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 × 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 × 1 M/C(111) structure with the 2 × 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 ΔE _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.