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author:

Lu, NX (Lu, NX.) [1] | Xu, YJ (Xu, YJ.) [2] (Scholars:徐艺军) | Chen, WK (Chen, WK.) [3] (Scholars:陈文凯) | Zhang, YF (Zhang, YF.) [4] (Scholars:章永凡) | Li, JQ (Li, JQ.) [5]

Indexed by:

SCIE PKU CSCD

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.

Keyword:

chemisorption cluster model DFT/B3LYP GaN NH3

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, WK]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

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Source :

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

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