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Layered molybdenum trioxides with weak interlayer bonding and wide gap has attracted a lot of attention due to their rich technical application. Based on density functional theory, two layered molybdenum trioxides with orthorhombic (α-MoO3) and monoclinic (MoO3-II) structure have been investigated comparatively using several state-of-the-art functionals including optB88-vdW and HSE06. The structure,...
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