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Adsorption, intercalation, diffusion, and adhesion of Cu at the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>2</mml:mn><mml:mi>H</mml:mi><mml:mo>−</mml:mo><mml:mi>Mo</mml:mi><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> (0001) surface from first-principles calculations

Yong Han, Michael C. Tringides, James W. Evans, P. A. Thiel

2020Physical Review Research29 citationsDOIOpen Access PDF

Abstract

This paper presents density-functional-theory calculations that predict an intercalation of single Cu atoms into the van der Waals (vdW) gap below 2H-MoS2 (0001) surface that is strongly favored over adsorption on top of surface. Moreover, the calculations show that the system with adsorbed Cu is magnetic, but the system can become nonmagnetic after the intercalation.

Topics & Concepts

Intercalation (chemistry)van der Waals forceAdsorptionDiffusionDensity functional theorySurface (topology)Materials scienceThermodynamicsPhysical chemistryChemistryPhysicsComputational chemistryMoleculeGeometryInorganic chemistryMathematicsQuantum mechanics2D Materials and ApplicationsMXene and MAX Phase MaterialsGraphene research and applications
Adsorption, intercalation, diffusion, and adhesion of Cu at the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>2</mml:mn><mml:mi>H</mml:mi><mml:mo>−</mml:mo><mml:mi>Mo</mml:mi><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> (0001) surface from first-principles calculations | Litcius