ENERGETICS, BONDING MECHANISM, AND ELECTRONIC-STRUCTURE OF METAL-CERAMIC INTERFACES - AG/MGO(001)

被引：158

作者：

LI, C ^{[1
]}

WU, RQ ^{[1
]}

FREEMAN, AJ ^{[1
]}

FU, CL ^{[1
]}

机构：

[1] OAK RIDGE NATL LAB, DIV MET & CERAM, OAK RIDGE, TN 37831 USA

来源：

PHYSICAL REVIEW B | 1993年 / 48卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.48.8317

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic-structure total-energy investigations for the metal-ceramic interface system Ag/MgO(001) show that the preferred adsorption site for the overlayer Ag atom is above the O site of the clean MgO(001) surface. The binding energy of the overlayer Ag atom on the MgO(001) surface is 0.3 eV/atom (0.64 J/m2). No significant charge transfer is found between the overlayer Ag and the MgO(001) substrate, and the interface effect on the MgO(001) substrate is limited to the interface layer. The Ag overlayer shows typical metal features in the electronic band structure as well as in the charge distributions. The interface O atom is slightly metallized, i.e., the occupied states at the Fermi energy have hybridized O-Ag character. Compared with the O, the Mg is less influenced by the Ag.

引用

页码：8317 / 8322

页数：6

共 30 条

[1] X-RAY PHOTOELECTRON-SPECTROSCOPY STUDY OF THE VAPOR-DEPOSITION OF COPPER ONTO A MGO(100) SURFACE [J].

ALSTRUP, I ;

MOLLER, PJ .

APPLIED SURFACE SCIENCE, 1988, 33-4 :143-151

[2] THE STRUCTURE OF INTERNAL INTERFACES - REPORT OF A DISCUSSION MEETING [J].

BALLUFFI, RW ;

RUHLE, M ;

SUTTON, AP .

MATERIALS SCIENCE AND ENGINEERING, 1987, 89 :1-16

[3] LATTICE-DYNAMICS OF A 15-LAYER UNRELAXED MGO (001) SLAB - BREATHING-SHELL MODEL [J].

BARNETT, RN ;

BASS, R .

PHYSICAL REVIEW B, 1979, 19 (08) :4259-4268

[4] POTENTIAL-ENERGY OF AN ISOLATED GOLD ATOM ON (100) SURFACE OF ALKALI-HALIDE CRYSTALS [J].

CHAN, EM ;

BUCKINGHAM, MJ ;

ROBINS, JL .

SURFACE SCIENCE, 1977, 67 (01) :285-298

[5] STUDIES OF VIBRATIONAL SURFACE MODES IN IONIC-CRYSTALS .1. DETAILED SHELL-MODEL STUDIES FOR UNRELAXED (001) FACE OF 7 CRYSTALS HAVING ROCKSALT STRUCTURE [J].

CHEN, TS ;

DEWETTE, FW ;

ALLDREDGE, GP .

PHYSICAL REVIEW B, 1977, 15 (02) :1167-1186

[6] GRAIN-BOUNDARIES IN CERAMICS AND AT CERAMIC-METAL INTERFACES [J].

CLARKE, DR ;

WOLF, D .

MATERIALS SCIENCE AND ENGINEERING, 1986, 83 (02) :197-204

[7] STRUCTURE AND PURITY OF EPITAXIAL-FILMS OF COPPER AND RHODIUM DEPOSITED ONTO MGO SINGLE-CRYSTAL SUBSTRATES BY GLOW-DISCHARGE SPUTTERING [J].

DELPLANCKE, MP ;

DELCAMBE, P ;

BINST, L ;

JARDINIEROFFERGELD, M ;

BOUILLON, F .

THIN SOLID FILMS, 1986, 143 (01) :43-51

[8] ATOMISTIC MODELING OF THE METAL-OXIDE INTERFACE WITH IMAGE INTERACTIONS [J].

DUFFY, DM ;

HARDING, JH ;

STONEHAM, AM .

ACTA METALLURGICA ET MATERIALIA, 1992, 40 :S11-S16

[9] SURFACE-STATES, ELECTRONIC-STRUCTURE AND SURFACE-ENERGY OF THE AG(001) SURFACE [J].

ERSCHBAUMER, H ;

FREEMAN, AJ ;

FU, CL ;

PODLOUCKY, R .

SURFACE SCIENCE, 1991, 243 (1-3) :317-322

[10] LOCK-IN STRUCTURES OBTAINED IN AG/NACL AND AU/MGO INTERFACES AT ELEVATED-TEMPERATURES [J].

FECHT, HJ .

ACTA METALLURGICA, 1988, 36 (03) :689-693

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