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. 2023 Mar 22;14(12):3069–3076. doi: 10.1021/acs.jpclett.3c00113

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© 2023 The Authors. Published by American Chemical Society

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Changes of the charge density after formation of the interface between (a) surface Sn and (b) SnO₂ layers and the subsurface part of the AuSn₄ slab. Panel (c) reports the total densities of states for both structures shown on panels (a) and (b). Panels (d) and (e) report the partial densities of states (pDOS) of 5d orbitals of the Au atoms from subsurface layers for the cases of (d) AuSn₄ and AuSn_3.88 (in the latter case, the pDOS is shown for the Au atom closest to Sn vacancy), and for (e) AuSn₄O and AuSn₄O+H (in the latter case, the pDOS is shown for the Au atom closest to adsorbed H).