DIRECTIONALITY OF THE METALLIC BONDING IN TITANIUM CARBIDE

被引：5

作者：

LOWTHER, JE

ANDRIOTIS, A

机构：

[1] Univ of the Witwatersrand, Johannesburg, S Afr, Univ of the Witwatersrand, Johannesburg, S Afr

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1987年 / 48卷 / 08期

关键词：

CRYSTALS; -; Defects;

D O I：

10.1016/0022-3697(87)90064-3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ionic-covalent bonding in TiC is studied within a CNDO parameterized cluster model. Distribution of charge density reveals a directionality of the Ti-Ti metal bond as observed in the Ti dimer. This directionality is particularly significant at the Fermi level because of hybridisation involving d//x//y, d//x//z and d//y//z types of states. However, in the presence of a carbon vacancy the directionality of the metal bond is not as clear with charge spilling over into the vacant lattice site. The directional nature of the Ti-Ti bond at the Fermi level remains fairly unchanged.

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收藏

页码：713 / 717

页数：5

相关论文

共 13 条

[1] CALCULATED PROPERTIES OF METAL AGGREGATES .1. DIATOMIC MOLECULES [J].

BAETZOLD, RC .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (09) :4355-&

[2] ALL-VALENCE ELECTRON CNDO CALCULATIONS ON TRANSITION-METAL COMPLEXES [J].

CLACK, DW ;

YANDLE, JR ;

HUSH, NS .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (08) :3503-+

[3] VALENCE STATES OF TITANIUM ATOMS IN NONSTOICHIOMETRIC CARBIDES - X-RAY-EMISSION SPECTRA AND CLUSTER CALCULATIONS [J].

GUBANOV, VA ;

KURMAEV, EZ ;

ELLIS, DE .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1981, 14 (35) :5567-5574

[4] DENSITY FUNCTIONAL THEORY AND MOLECULAR BONDING .3. IRON-SERIES DIMERS [J].

HARRIS, J ;

JONES, RO .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (02) :830-841

[5] INTERPRETATION OF ESCA SPECTRA FOR NONSTOICHIOMETRIC TITANIUM CARBIDES ON THE BASIS OF MO-LCAO CALCULATIONS [J].

IVANOVSKII, AL ;

GUBANOV, VA ;

KURMAEV, EZ ;

HAGSTROM, AL ;

KARLSSON, SE ;

JOHANSSON, LI .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1979, 16 (06) :415-422

[6] LINEAR-COMBINATION-OF-ATOMIC-ORBITALS-COHERENT-POTENTIAL-APPROXIMATION"STUDIES OF CARBON VACANCIES IN THE SUBSTOICHIOMETRIC REFRACTORY MONOCARBIDES NBCX, TACX, AND HFCX [J].

KLEN, BM ;

PAPACONSTANTOPOULOS, DA ;

BOYER, LL .

PHYSICAL REVIEW B, 1980, 22 (04) :1946-1966

[7] MOLECULAR-ORBITAL STUDIES OF REFRACTORY-METAL CARBIDES .2. WETTING OF WC BY TRANSITION-METALS [J].

LOWTHER, JE .

JOURNAL OF THE LESS-COMMON METALS, 1984, 99 (02) :299-305

[8] A LOCALIZED THEORY OF NON-STOICHIOMETRIC TITANIUM CARBIDE [J].

LOWTHER, JE .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1983, 13 (06) :1139-1143

[9] RELAXATION ABOUT VACANCY IN DIAMOND [J].

MAINWOOD, A .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1978, 11 (13) :2703-2710

[10] ELASTIC DIFFUSE NEUTRON-SCATTERING STUDY OF THE DEFECT STRUCTURE OF TIC0.76 AND NBC0.73 [J].

MOISYMAURICE, V ;

DENOVION, CH ;

CHRISTENSEN, AN ;

JUST, W .

SOLID STATE COMMUNICATIONS, 1981, 39 (05) :661-665