CLUSTER SIMULATION OF BULK PROPERTIES FOR STOICHIOMETRIC AND NONSTOICHIOMETRIC RUTILE

被引：34

作者：

BREDOW, T

JUG, K

机构：

[1] Theoretische Chemie, Universität Hannover, D-30167 Hannover

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 223卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00408-0

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：

Model clusters are used for the study of geometric, energetic and electronic properties of the titanium dioxide form rutile. The calculations are performed with the semi-empirical MO method SINDO1. A systematic increase of the model clusters is presented with an extrapolation to bulk data. The influence of oxygen defects at the (110) surface on the electronic structure is investigated.

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页码：89 / 94

页数：6

相关论文

共 18 条

[1]

AUGUSTYNSKI J, 1988, STRUCTURE BONDING, V69

[2] STRUCTURAL ELECTRONIC RELATIONSHIPS IN INORGANIC SOLIDS - POWDER NEUTRON-DIFFRACTION STUDIES OF THE RUTILE AND ANATASE POLYMORPHS OF TITANIUM-DIOXIDE AT 15 AND 295-K [J].

BURDETT, JK ;

HUGHBANKS, T ;

MILLER, GJ ;

RICHARDSON, JW ;

SMITH, JV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (12) :3639-3646

[3] STRUCTURAL AND ELECTRONIC-PROPERTIES OF TITANIUM-DIOXIDE [J].

GLASSFORD, KM ;

CHELIKOWSKY, JR .

PHYSICAL REVIEW B, 1992, 46 (03) :1284-1298

[4] SURFACE-DEFECTS OF TIO2(110) - A COMBINED XPS, XAES AND ELS STUDY [J].

GOPEL, W ;

ANDERSON, JA ;

FRANKEL, D ;

JAEHNIG, M ;

PHILLIPS, K ;

SCHAFER, JA ;

ROCKER, G .

SURFACE SCIENCE, 1984, 139 (2-3) :333-346

[5]

GREENWOOD NN, 1973, IONENKRISTALLE GITTE

[6] SEMIEMPIRICAL CALCULATIONS OF TIO2 (RUTILE) CLUSTERS [J].

HAGFELDT, A ;

SIEGBAHN, H ;

LINDQUIST, SE ;

LUNELL, S .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, 44 (04) :477-495

[7] VALENCE BAND DENSITIES-OF-STATES OF TIO2(110) FROM RESONANT PHOTOEMISSION AND PHOTOELECTRON DIFFRACTION [J].

HEISE, R ;

COURTHS, R ;

WITZEL, S .

SOLID STATE COMMUNICATIONS, 1992, 84 (06) :599-602

[8] DEVELOPMENT AND PARAMETRIZATION OF SINDO1 FOR 2ND-ROW ELEMENTS [J].

JUG, K ;

IFFERT, R ;

SCHULZ, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (02) :265-277

[9] THEORETICAL INVESTIGATIONS ON ADSORPTION AT ION CRYSTAL-SURFACES [J].

JUG, K ;

GEUDTNER, G ;

BREDOW, T .

JOURNAL OF MOLECULAR CATALYSIS, 1993, 82 (2-3) :171-194

[10] BINDING-ENERGIES AND BOND DISTANCES OF ION CRYSTAL CLUSTERS [J].

JUG, K ;

GEUDTNER, G .

CHEMICAL PHYSICS LETTERS, 1993, 208 (5-6) :537-540