Using first-principles electronic-structure calculations of static potential energy surfaces, we investigate the atomic-scale energetic barriers encountered during sliding at Mo S2 (001) and Mo O3 (001) surfaces and at the Mo S2/Mo O3 interface. The results indicate the minimum energy path to sliding and provide an upper bound to the force that must be applied in order to initiate sliding. The results further suggest that the lowest energy pathway is to slide Mo O3 over Mo S2 along the channel direction formed by S atoms at the sliding interface, and the highest energy pathway involves Mo O3 (001) interlayer sliding, which is consistent with the results of experimental microscopic investigations of similar crystalline interfaces.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Mar 10 2008|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics