Electronic states and chemical bondings of an interstitial cation in ionic compounds AgCl and NaCl

被引：25

作者：

Matsunaga, K

Tanaka, I

Adachi, H

机构：

[1] Department of Materials Science, Kyoto University, Sakyo

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1996年 / 65卷 / 11期

关键词：

ionic compounds; interstitial defect; electronic structure; DV-X alpha method; molecular orbital;

D O I：

10.1143/JPSJ.65.3582

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have performed the electronic structure calculation of an interstitial cationic defect in AgCl and NaCl crystals. using the DV-X alpha molecular orbital method. Ag-4d orbitals are well admired with Cl-3p orbitals in the valence hand, and the electronic structure of AgCl is quite different from that of NaCl. The cation-anion covalent bonding in AgCl is stronger than that in NaCl. In addition, it is found that an interstitial Ag has a considerably strong covalent bonding with its surrounding Ag because of the interaction between Ag-4d orbitals. Such a covalent bonding between Ag ions is likely to play an important role for the stabilization of an interstitial Ag in AgCl.

引用

页码：3582 / 3590

页数：9

共 18 条

[1] DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .1. APPLICATION TO METAL CLUSTERS [J].

ADACHI, H ;

TSUKADA, M ;

SATOKO, C .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1978, 45 (03) :875-883

[2]

[Anonymous], 1940, CHEM ED, DOI DOI 10.1021/ED018P249.1

[3] BAND STRUCTURE AND ELECTRONIC PROPERTIES OF AGCL AND AGBR [J].

BASSANI, F ;

KNOX, RS ;

FOWLER, WB .

PHYSICAL REVIEW, 1965, 137 (4A) :1217-&

[4] SILVER-HALIDE VALENCE AND CONDUCTION STATES - TEMPERATURE-DEPENDENT ULTRAVIOLET-PHOTOEMISSION STUDIES [J].

BAUER, RS ;

SPICER, WE .

PHYSICAL REVIEW B, 1976, 14 (10) :4539-4550

[5]

BUCHER M, 1990, J IMAGING SCI, V34, P89

[6] Discrete variational method for the energy-band problem with general crystal potentials [J].

Ellis, D. E. ;

Painter, G. S. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898

[7] DETERMINATION OF IONIC TRANSPORT PROCESSES IN AGCL AND AGBR [J].

FRIAUF, RJ .

JOURNAL DE PHYSIQUE, 1977, 38 (09) :1077-1088

[8] THE SILVER-HALIDE PHOTOGRAPHIC PROCESS [J].

HAMILTON, JF .

ADVANCES IN PHYSICS, 1988, 37 (04) :359-441

[9] THEORY OF THE QUADRUPOLAR DEFORMABILITY IN SILVER-HALIDES [J].

KLEPPMANN, WG ;

WEBER, W .

PHYSICAL REVIEW B, 1979, 20 (04) :1669-1677

[10] ELECTRONIC-STRUCTURE OF AFG, AGCL, AND AGBR [J].

KUNZ, AB .

PHYSICAL REVIEW B, 1982, 26 (04) :2070-2075

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