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A first‐principles investigation on interactions between various surface‐terminated diamond films
Author(s) -
Jin Xiuting,
Liu Fengbin,
Si Lina,
Dou Zhaoliang,
Yan Hongjuan,
Li Hong,
Qu Min
Publication year - 2019
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.6690
Subject(s) - diamond , electronegativity , chemistry , density functional theory , crystallography , chemical physics , materials science , nanotechnology , computational chemistry , composite material , organic chemistry
To elucidate the influence of different terminations on diamond surface interaction, the geometry and electronic structures of the diamond films modified by different terminations (H, F, O, NH 2 , and OH) are studied by using the first principles method. Strong bonding is formed between the clean diamond surfaces, which suggest an obvious interface interaction. Both H and F terminals have significant effects on the reduction of the interface interactions. Due to the larger difference in electronegativity between C and F, the F termination layer has a higher electron density coverage to give a larger repulsive force. Therefore, the interaction between the F‐terminated diamond interfaces is stronger than that between the H‐terminated diamond interfaces. The O‐terminated diamond surfaces are unstable. The NH 2 ‐ and OH‐terminals have weak interaction due to the presence of large functional group atoms that leads to an electronic offset.