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- W2547642814 abstract "Abstract In view of first principles calculations, we investigate the electronic structure redecoration of monolayer MoS2 upon adsorptions of AuAg, AuPt, AuPd, AuCu, and AuAl bimetallic dimers. Geometrical structure, band structures, electronic density of states, charge density differences of dimer adsorbed MoS2 systems are presented and discussed. All the systems studied have non-magnetic ground states. Charge transfers occur from dimer to surface except for AuPt adsorption. Our results indicate that the semiconductor MoS2 maintains its semiconductor character with decreased band gaps upon AuAg, AuCu, and AuAl adsorptions. However, MoS2 shows metallic behaviour by AuPt and AuPd adsorptions, so Pt-d and Pd-d states cross Fermi level yielding metallic character. AuPt adsorbed system has the highest Eads value of 3.15 eV indicating the most stable structure energetically among the dimer adsorbed MoS2 systems considered." @default.
- W2547642814 created "2016-11-11" @default.
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- W2547642814 date "2017-02-01" @default.
- W2547642814 modified "2023-09-24" @default.
- W2547642814 title "Effects of gold based dimers on structural and electronic properties of MoS2" @default.
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- W2547642814 doi "https://doi.org/10.1016/j.apsusc.2016.10.175" @default.
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