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Abstract:
The ammonia adsorption on the GaN (0001) surface has been investigated by using DFf/B3LYP method combined with the cluster model approach. The dissociative adsorption of NH2 and His 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 dissociative 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.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2004
Issue: 8
Volume: 23
Page: 845-849
0 . 7 3 4
JCR@2004
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 4
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1