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O2 adsorption gates coordination switching at strained Co single-atom sites in MoS2

Park, Soon-Dong et al.
Materials Cloud Archive · Books · License: CC BY 4.0
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density-functional-theory
This dataset supports a spin-polarized density functional theory study of how O2 adsorption reshapes the strain-dependent competition between S-preserved (SP) and S-reconstructed (SR) coordination states of Co atoms anchored at sulfur vacancies in monolayer MoS2. It contains optimized PBE s
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