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Issue 44, 2019
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First-principles theory of atomic-scale friction explored by an intuitive charge density fluctuation surface

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Abstract

Atomic-scale friction theory, and even superlubricity, is inseparable from charge redistribution, but lacks a bridge to establish the potential link between them. Here, we first report a quantized charge density fluctuation surface (CDFS) by assembling silicene/graphene and germanene/graphene heterostructures and their corresponding homogeneous bilayers for DFT calculations. By observing the PES morphology, we see that it exhibits a decrease in friction by more than two orders of magnitude. A crucial physical quantity controlling the friction was found to be the charge density fluctuation during the friction process via analyzing the CDFSs. Such CDFS holds a universal applicability in van der Waals materials, and is recommended to explore the friction cooperating with PES. This will be a new idea for exploring whether friction is related to electrical properties by defining the conversion factor K for a wide series of interactions, including metallic, covalent, and van der Waals bonding. In particular, the same conversion factor K exists for van der Waals bonding, and a mutual identification between the CDFS and PES can be achieved.

Graphical abstract: First-principles theory of atomic-scale friction explored by an intuitive charge density fluctuation surface

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Publication details

The article was received on 31 Aug 2019, accepted on 15 Oct 2019 and first published on 16 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04825A
Phys. Chem. Chem. Phys., 2019,21, 24565-24571

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    First-principles theory of atomic-scale friction explored by an intuitive charge density fluctuation surface

    B. Zhang, Z. Cheng, G. Zhang, Z. Lu, F. Ma and F. Zhou, Phys. Chem. Chem. Phys., 2019, 21, 24565
    DOI: 10.1039/C9CP04825A

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