LAPW CALCULATIONS OF RH(001) SURFACE RELAXATION

被引：67

作者：

FEIBELMAN, PJ ^{[1
]}

HAMANN, DR ^{[1
]}

机构：

[1] AT&T BELL LABS,MURRAY HILL,NJ 07974

来源：

SURFACE SCIENCE | 1990年 / 234卷 / 03期

关键词：

D O I：

10.1016/0039-6028(90)90570-X

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：

Linearized Augmented Plane Wave total energy calculations for a Rh(001) surface predict a 5.1% contraction of the separation between the outer two Rh planes, relative to bulk, and virtually no change in the separation of the 2nd and 3rd layers. They also show that an adsorbed monolayer of H reduces the contraction of the outer Rh layer separation to about 1.4%. These results make it plausible that low energy electron diffraction experiments which imply that Rh(001) is unrelaxed were performed in the presence of undetected, adsorbed H. © 1990.

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页码：377 / 383

页数：7

相关论文

共 24 条

[1] MULTILAYER RELAXATION OF THE AL(210) SURFACE [J].

ADAMS, DL ;

JENSEN, V ;

SUN, XF ;

VOLLESEN, JH .

PHYSICAL REVIEW B, 1988, 38 (12) :7913-7931

[2]

ADAMS DL, 1983, SURF SCI, V128, P281

[3] REMOVAL OF SURFACE RELAXATION OF CU(110) BY HYDROGEN ADSORPTION [J].

BADDORF, AP ;

LYO, IW ;

PLUMMER, EW ;

DAVIS, HL .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1987, 5 (04) :782-786

[4] SURFACE PHONONS ON THE PT(111) SURFACE - A COMPARISON OF HE-SCATTERING EXPERIMENTS WITH LATTICE-DYNAMICAL CALCULATIONS [J].

BORTOLANI, V ;

FRANCHINI, A ;

SANTORO, G ;

TOENNIES, JP ;

WOLL, C ;

ZHANG, G .

PHYSICAL REVIEW B, 1989, 40 (06) :3524-3545

[5] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[6] MEDIUM-ENERGY ION-SCATTERING ANALYSIS OF THE CU(110) SURFACE [J].

COPEL, M ;

GUSTAFSSON, T ;

GRAHAM, WR ;

YALISOVE, SM .

PHYSICAL REVIEW B, 1986, 33 (12) :8110-8115

[7] MULTILAYER RELAXATION IN METALLIC SURFACES AS DEMONSTRATED BY LEED ANALYSIS [J].

DAVIS, HL ;

NOONAN, JR .

SURFACE SCIENCE, 1983, 126 (1-3) :245-252

[8] QUANTUM-SIZE EFFECTS IN WORK-FUNCTIONS OF FREESTANDING AND ADSORBED THIN METAL-FILMS [J].

FEIBELMAN, PJ ;

HAMANN, DR .

PHYSICAL REVIEW B, 1984, 29 (12) :6463-6467

[9] ANHARMONIC VIBRATIONAL-MODES OF CHEMISORBED H ON THE RH(001) SURFACE [J].

HAMANN, DR ;

FEIBELMAN, PJ .

PHYSICAL REVIEW B, 1988, 37 (08) :3847-3855

[10] SOME OBSERVATIONS ON THE USE OF RELIABILITY INDEXES IN LEED CRYSTALLOGRAPHY [J].

HENGRASMEE, S ;

MITCHELL, KAR ;

WATSON, PR ;

WHITE, SJ .

CANADIAN JOURNAL OF PHYSICS, 1980, 58 (02) :200-206