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First-Principles Investigation of Hydrogen-Related Reactions on (100)–(2×1):H Diamond Surfaces

Emerick Y. Guillaume,Danny E. P. Vanpoucke,Rozita Rouzbahani,Luna Pratali Maffei,Matteo Pelucchi,Yoann Olivier,Luc Henrard,Ken Haenen

CARBON（2024）

Cited 1|Views2
Key words
Diamond surfaces,Diamond growth,Hydrogen coverage,Density functional theory (DFT),Climbing nudged elastic band method (cNEB),Variational transition state theory (VTST)
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