A computational chemistry study on friction of h-MoS2. Part I. Mechanism of single sheet lubrication

Tasuku Onodera, Yusuke Morlta, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Fabrice Dassenoy, Clotilde Minfray, Lucile Joly-Pottuz, Jean Michel Martin, Akira Miyamoto

    Research output: Contribution to journalArticlepeer-review

    159 Citations (Scopus)


    In this work, we theoretically investigated the friction mechanism of hexagonal MoS2 (a well-known lamellar compound) using a computational chemistry method. First, we determined several parameters for molecular dynamics simulations via accurate quantum chemistry calculations and MoS 2 and MoS2-X Oxstructures were successfully reproduced. We also show that the simulated Raman spectrum and peak shift on X-ray diffraction patterns were in good agreement with those of experiment. The atomic interactions between MoS2 sheets were studied by using a hybrid quantum chemical/classical molecular dynamics method. We found that the predominant: interaction between two sulfur layers in different MoS2 sheets was Coulombic repulsion, which directly affects the MoS2 lubrication. MoS2 sheets adsorbed on a nascent: iron substrate reduced friction further due to much larger Coulombic repulsive interactions. Friction for the oxygen-containing MoS2 sheets was influenced by not only the Coulomb repulsive interaction but also the atomic-scale roughness of the MoS2/ MoS2 sliding interface.

    Original languageEnglish
    Pages (from-to)16526-16536
    Number of pages11
    JournalJournal of Physical Chemistry B
    Issue number52
    Publication statusPublished - Dec 31 2009

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films
    • Materials Chemistry


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