Journal
COATINGS
Volume 12, Issue 5, Pages -Publisher
MDPI
DOI: 10.3390/coatings12050619
Keywords
composite; adsorption energies; first principles; ABINIT
Categories
Funding
- Education Department of Gansu Province [2021B-310]
- Lanzhou Institute of Technology [2020KJ-17]
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The formation and properties of interfaces in composite materials are crucial for their preparation. This study investigated the adsorption behavior of copper atoms on the (111) surface of H-terminated diamond using first-principles calculations. The results showed that copper adsorption was not sensitive to the diamond surface and the interface formed was a metastable structure.
The interface formation and properties of composite materials are very important for the preparation of composite materials, and the bonding state and charge transfer between atoms in the interface have a particularly significant effect on the interface formation. In this work, the first-principles calculation method was used to study the adsorption behavior and molecular dynamics of copper atoms on the (111) surface of H-terminated diamond, and the adsorption energy and adhesion work of Cu atoms were calculated. The results show that the adsorption of copper atoms is not sensitive to the diamond (111) surface, the adsorption work is very small at the four high symmetry positions, and the adhesion work is the largest at the T4 position and is 0.6106 J/m(2). Furthermore, according to the electron localization function (ELF) analysis, there is no compound formation between Cu and H atoms; only a small amount of charge transfer exists, which belongs to physical adsorption. The diamond-copper interface formed by the growth of adsorption sites is a metastable structure without energy stability. This work provides an important theoretical reference for understanding the formation mechanism of copper-based diamond composites.
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