Vibrations of O on stepped Pt(111)

被引：37

作者：

Feibelman, PJ

Hafner, J

Kresse, G

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

[2] Vienna Tech Univ, Inst Theoret Phys, A-1040 Vienna, Austria

[3] Vienna Tech Univ, Ctr Compuat Mat Sci, A-1040 Vienna, Austria

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.58.2179

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations identify edge-bridging O adatoms as the source of the 560 cm(-1) vibrational loss observed for step-adsorbed O on Pt(533), and by implication, of the scalloped appearance, in scanning tunneling microscopy of O-saturated A-type island edges on Pt(111). Further calculations for O/Pt(221) provide an opportunity to confirm that O adatoms prefer upper-terrace fee hollows at a B-type step.

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收藏

页码：2179 / 2184

页数：6

相关论文

共 25 条

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

CEPERLEY, DM ;

ALDER, BJ .

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

[2] ORIGIN OF OXYGEN-INDUCED LAYER-BY-LAYER GROWTH IN HOMOEPITAXY ON PT(111) [J].

ESCH, S ;

HOHAGE, M ;

MICHELY, T ;

COMSA, G .

PHYSICAL REVIEW LETTERS, 1994, 72 (04) :518-521

[3] O binding sites on stepped Pt(111) surfaces [J].

Feibelman, PJ ;

Esch, S ;

Michely, T .

PHYSICAL REVIEW LETTERS, 1996, 77 (11) :2257-2260

[4]

FEIBELMAN PJ, 1997, UNPUB PHYS REV B, V56, P10537

[5] OXYGEN INTERACTIONS WITH THE PT(111) SURFACE [J].

GLAND, JL ;

SEXTON, BA ;

FISHER, GB .

SURFACE SCIENCE, 1980, 95 (2-3) :587-602

[6] ORIENTATIONAL INSTABILITY OF VICINAL PT SURFACES CLOSE TO (111) [J].

HAHN, E ;

SCHIEF, H ;

MARSICO, V ;

FRICKE, A ;

KERN, K .

PHYSICAL REVIEW LETTERS, 1994, 72 (21) :3378-3381

[7]

HOHAGE M, UNPUB

[8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[9] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[10] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50