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Abstract:
Using the geometric configuration optimized from ab initio calculation, the electronic structures of Cl-2 adsorption on MgO(001) defective and irregular surfaces were studied by EHT crystal orbital method. The characteristics of bands have been discussed. The results of the optimization have proved that Cl-2 is preferable to bind over oxygen sites. Moreover, Cl-2 binds at Mg(3C) cations corner sites considerably stronger than at regular Mg(5C) and Mg(4C) sites. The charge re distributions in the Cl-2 molecule and in the substrate are considered. The magnesium vacancy of MgO(001) surface is more beneficial to Cl-2 adsorption and decompose on the surface than other configurations. It is proved that the interactions between the Cl-2/surface are weak physisorption.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2000
Issue: 5
Volume: 19
Page: 371-377
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
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: 0
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