First-principles calculations of O-atom diffusion on fluorinated graphene
نویسندگان
چکیده
Fluorination of graphene is one the most effective methods to improve corrosion protection coatings. In this work, diffusion and penetration behaviors O atoms on fully fluorinated (CF) partially (C<sub>4</sub>F) are investigated by using method searching for NEB transition state . The effects F resistance films also analyzed <i>r</i>. results show that adsorption can effectively inhibit graphene. On C<sub>4</sub>F, distributed in a para-top position, which greatly increases surface energy barrier atoms. Moreover, it difficult adsorbed diffuse different sp<sup>2</sup> C rings through obstruction horizontal even reaches 2.69 eV CF. And with increase atoms, stable structure gradually destroyed, ability C-atom layer bar decreases greatly. Furthermore, interfacial adhesion work pure graphene, CF C<sub>4</sub>F Cu(111) surfaces calculated, as well electronic structures composite interface first-principles calculations. Cu/G, Cu/C<sub>4</sub>F Cu/CF interfaces 2.626 J/m<sup>2</sup>, 3.529 J/m<sup>2</sup> 3.559 respectively. calculations bonding Cu substrate stronger than substrate, augment atom concentration. calculation density states conforms interaction between at interface. Bader charge analysis shows transfer comparing Cu/G interface, has more transfer, Cu—C bonds formed.
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ژورنال
عنوان ژورنال: Chinese Physics
سال: 2023
ISSN: ['1000-3290']
DOI: https://doi.org/10.7498/aps.72.20221630