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Abstract:
The energy band structures of several defective and irregular surfaces on MgO have been calculated by EHT crystal orbital method. The structures and components of bands have been discussed. It is shown that the surface states of the defective and irregular surfaces are different from the perfect surface: A substantial narrowing of band-gap is found, which is due to the surface states at the bottom of the conduction band. There are two factors which influence the ability of adsorption, one is surface energy, another is net charge. The surface energies of them are larger than the perfect surfaces, and the defective surfaces will benefit adsorption and catalysis.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 1999
Issue: 3
Volume: 18
Page: 218-226
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
Cited Count:
WoS CC Cited Count: 2
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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