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AB initio investigation of the nanotribological properties of MoS2/Au(111) interface

Doğan Dağlum, Ümi
Microscopic system is not obey classic friction concept due to atomic interaction and quantum effect in nano scale such as van der Waals forces etc. Therefore, each system display different friction behavior so they should studied one by one. Nanotribology which is sub-field of tribology studies friction at the two dimensional structure such as graphene, silicen and TMD's material using Density Functional Theory. Moreover, atomic force microscopy (AFM) and friction force microscopy (FFM) are used reveal friction behavior and lubricant behavior of structures to help nanotribological stuides. In this thesis, we studied the nanotribological properties of MoS2/Au(111) interface using Density Functional Theory (DFT). Electronic,atomic orbital and phonon structure of MoS2 is examined. We identify and discuss friction force trends for each different applied vertical load. To reveal the most optimum path to take for AFM tip on MoS2 structure, energy corrugation is calculated for MoS2/Au(111) interface.