THE ELECTRONIC-STRUCTURE OF AN OXYGEN DEFECT IN NIO(100)

被引：6

作者：

PETTERSSON, LGM ^{[1
]}

PACCHIONI, G ^{[1
]}

机构：

[1] UNIV MILAN,DIPARTIMENTO CHIM INORGAN MET ORGAN & ANALIT,I-20133 MILAN,ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 219卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00058-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structure of an oxygen defect in the NiO(100) surface is obtained from embedded Ni5O5 and Ni5O4 cluster models. No evidence of either Ni3+, or metallic Ni0 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 (''Ni''') 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 efficient screening mechanism particularly in the case of the neutral defect.

引用

页码：107 / 112

页数：6

共 22 条

[1] FINAL-STATE EFFECTS FOR THE CORE-LEVEL XPS SPECTRA OF NIO [J].

BAGUS, PS ;

PACCHIONI, G ;

PARMIGIANI, F .

CHEMICAL PHYSICS LETTERS, 1993, 207 (4-6) :569-574

[2] DENSITY-FUNCTIONAL STUDY OF THE (NIO6)-O-10- CLUSTER [J].

BRENER, NE ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1987, 35 (08) :4001-4009

[3] PHOTOEMISSION PARTIAL STATE DENSITIES OF OVERLAPPING P AND D STATES FOR NIO, COO, FEO, MNO, AND CR2O3 [J].

EASTMAN, DE ;

FREEOUF, JL .

PHYSICAL REVIEW LETTERS, 1975, 34 (07) :395-398

[4] MULTIELECTRON SATELLITES AND SPIN POLARIZATION IN PHOTOEMISSION FROM NI COMPOUNDS [J].

FUJIMORI, A ;

MINAMI, F ;

SUGANO, S .

PHYSICAL REVIEW B, 1984, 29 (09) :5225-5227

[5] X-RAY PHOTOELECTRON BAND-STRUCTURE OF SOME TRANSITION-METAL COMPOUNDS [J].

HUFNER, S ;

WERTHEIM, GK .

PHYSICAL REVIEW B, 1973, 8 (10) :4857-4867

[6] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[7] BAND-GAP IN NIO - A CLUSTER STUDY [J].

JANSSEN, GJM ;

NIEUWPOORT, WC .

PHYSICAL REVIEW B, 1988, 38 (05) :3449-3458

[8]

KISINGER V, 1990, SOLID STATE COMMUN, V73, P527

[9] MOLECULAR ADSORPTION ON OXIDE SURFACES - ELECTRONIC-STRUCTURE AND ORIENTATION OF NO ON NIO(100)/NI(100) AND ON NIO(100) AS DETERMINED FROM ELECTRON SPECTROSCOPIES AND ABINITIO CLUSTER CALCULATIONS [J].

KUHLENBECK, H ;

ODORFER, G ;

JAEGER, R ;

ILLING, G ;

MENGES, M ;

MULL, T ;

FREUND, HJ ;

POHLCHEN, M ;

STAEMMLER, V ;

WITZEL, S ;

SCHARFSCHWERDT, C ;

WENNEMANN, K ;

LIEDTKE, T ;

NEUMANN, M .

PHYSICAL REVIEW B, 1991, 43 (03) :1969-1989

[10] SURFACE ELECTRONIC-STRUCTURE OF NIO - DEFECT STATES, O-2 AND H2O INTERACTIONS [J].

MCKAY, JM ;

HENRICH, VE .

PHYSICAL REVIEW B, 1985, 32 (10) :6764-6772

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