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

Download

index.pdf

Date

2020

Author

Doğan Dağlum, Ümi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

245
views

139
downloads

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.

Subject Keywords

Physics., Keywords: Nanotribology, Density Functional Theory, Computational Physics, MoS2, friction, potential surface energy

URI

http://etd.lib.metu.edu.tr/upload/12625118/index.pdf
https://hdl.handle.net/11511/45246

Collections

Graduate School of Natural and Applied Sciences, Thesis

Suggestions

OpenMETU
Core

AB initio investigation of the nanotribological properties of the h-BN/h-BN and the h-BN/Au(111) interfaces Baksi, Merve; Toffoli, Hande; Department of Physics (2019) As the size of the systems reduces due to the advances in fabrication techniques, materials properties that apply at macroscopic scale start to lose their validity. As a reﬂection of this, friction at the atomic scale does not obey the macroscopic Da Vinci-Amontons’ description. Each interface that experiences losses due to friction therefore requires a separate examination. A particularly intensely studied class of materials from a nanotribological point of view is the two-dimensional networks. In addition...
Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms Türker, Burhan Lemi; Atalar, Taner (2009-02-15) An energetic material, nitratoethylnitramine (NENA), its tautomers and also its charged forms are considered quantum chemically, using various basis sets at the levels of ab initio and density functional theories (DFT). NENA has been found to be sensitive to negative charge development, resulting in rupture of O-NO(2) bond. Also conformational and molecular dynamics (MD) studies have been performed on NENA. Various geometrical parameters, energies and infrared spectra have been obtained and discussed. Also,...
Ab initio study of the one-monolayer Sb/Si(001) interface Cakmak, M; Shaltaf, R; Srivastava, GP; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2003-06-10) Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate the displacive Sb adsorption on the Si(0 0 1) surface with the (2 x 1) reconstruction. For the one-monolayer coverage of Sb, even though the formation of a pure Sb-Sb dimer is energetically more favorable than the interdiffusion of Sb into any of the second and third substrate layers, we found further that this interdiffusion will relieve the tensile stress along the dimer bond...
A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters Pekoz, Rengin; Erkoç, Şakir (2018-01-30) The structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. ...
İnvestigating the semileptonic B to K1(1270,1400) decays in QCD sum rules Dağ, Hüseyin; Zeyrek, Mehmet Tevfik; Department of Physics (2010) Quantum Chromodynamics(QCD) is part of the Standard Model(SM) that describes the interaction of fundamental particles. In QCD, due to the fact that strong coupling constant is large at low energies, perturbative approaches do not work. For this reason, non-perturbative approaches have to be used for studying the properties of hadrons. Among several non-perturbative approaches, QCD sum rules is one of the reliable methods which is applied to understand the properties of hadrons and their interactions.\ In th...

Citation Formats

Ü. Doğan Dağlum, “AB initio investigation of the nanotribological properties of MoS2/Au(111) interface,” Thesis (M.S.) -- Graduate School of Natural and Applied Sciences. Physics., Middle East Technical University, 2020.