Accepted
mechanism of Co promoting diamond graphitization. The calculation results show that the interfacial binding energy decreases first and then increases with the increase of Co embedding depth in the substrate. When Co atom is embedded in the third layer, obvious graphite structures are prone to appear at the interface, and Co promotes diamond graphitization most significantly, resulting in the minimum bonding strength between the film and substrate interface. The results of structure and charge indicate that under the influence of surface effect and Co-C bond length, the C atom in the second layer of the substrate move to the first layer and the hybridization mode changes from sp3 to sp2. Meanwhile, this movement leads to an increase in the interaction space and quantity between Co and the surrounding C atoms. In addition, there are many unpaired electrons in the Co valence layer, which can easily mix and rearrange electron orbitals with the surrounding C atoms, ultimately resulting in a graphite structure on the substrate surface. When Co is embedded in the fifth layer, it no longer affects the stable configuration of the substrate surface and the interfacial adhesive strength.
- 1
- 2
- 3
- 4
- 5
- ...
- 20
- 21