The electronic structure of an oxygen defect in NiO (100)

✍ Scribed by Lars G.M. Pettersson; Gianfranco Pacchioni

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 550 KB
• Volume: 219
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00058-1

✦ Synopsis

The electronic structure of an oxygen defect in the NiO ( 100) surface is obtained from embedded N&OS and N&O, cluster models. No evidence of either Ni3+ , or metallic Ni" atoms associated with the defect is found. The peak at the higher binding energy ("Ni3+") in the Ni( 2p) XPS of Ar+-sputtered NiO is instead proposed to arise from ionisation from a defect where an O-ion has been removed. The peak at lower binding ("NiO") arises from ionisation from a neutral defect obtained by removing an oxygen atom. One and two electrons delocalised over the vacancy are available for screening, respectively, giving a very eflicient screening mechanism particularly in the case of the neutral defect.