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- W771295609 abstract "The ammonia adsorption on the GaN (0001) surface has been investigated by using DFT/B3LYP method combined with the cluster model approach. The dissociative adsorp- tion of NH2 and H is found thermodynamically favored relative to the molecular NH3 adsorption by decreasing the total energy of 0.95 eV. The adsorption geometries of the molecular and dis- sociative NH3 are given in detail, among which the molecular NH3 bonds to the surface Ga with its lone electronic pair, and the N atom of NH2 adspecies forms the four-fold coordinated N by bridging two surface Ga atoms." @default.
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- W771295609 date "2004-01-01" @default.
- W771295609 modified "2023-09-23" @default.
- W771295609 title "A DFT Study for NH3 Adsorption on the GaN （0001） Surface" @default.
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