Density functional study of the adsorption of K on the Cu(111) surface

被引：15

作者：

Doll, K ^{[1
]}

机构：

[1] TU Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany

来源：

EUROPEAN PHYSICAL JOURNAL B | 2001年 / 22卷 / 03期

关键词：

D O I：

10.1007/s100510170118

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The adsorption of potassium on the Cu(111) surface in a (2 x 2) pattern has been simulated with all-electron full-potential density functional calculations. The top site is found to be the preferred adsorption site, with the other highly symmetric adsorption sites being nearly degenerate. The bond length from potassium to the nearest copper atom is computed to be 2.83 Angstrom. Population analysis and density of states indicate that there is no evidence for covalent bonding so that the binding mechanism appears to be a metallic bond.

引用

页码：389 / 393

页数：5

共 21 条

[1] TOP-SITE ADSORPTION FOR K ON CU(111) AND NI(111) SURFACES [J].

ADLER, DL ;

COLLINS, IR ;

LIANG, X ;

MURRAY, SJ ;

LEATHERMAN, GS ;

TSUEI, KD ;

CHABAN, EE ;

CHANDAVARKAR, S ;

MCGRATH, R ;

DIEHL, RD ;

CITRIN, PH .

PHYSICAL REVIEW B, 1993, 48 (23) :17445-17451

[2] 1ST PRINCIPLES STUDY OF POTASSIUM ADSORPTION ON GRAPHITE [J].

ANCILOTTO, F ;

TOIGO, F .

PHYSICAL REVIEW B, 1993, 47 (20) :13713-13721

[3] First-principles investigation of the quantum-well system Na on Cu(111) [J].

Carlsson, JM ;

Hellsing, B .

PHYSICAL REVIEW B, 2000, 61 (20) :13973-13982

[4] PHOTOELECTRON DIFFRACTION INVESTIGATION OF THE ADSORPTION SITE AND LOCAL-STRUCTURE FOR POTASSIUM ON NI(111) [J].

DAVIS, R ;

HU, XM ;

WOODRUFF, DP ;

WEISS, KU ;

DIPPEL, R ;

SCHINDLER, KM ;

HOFMANN, P ;

FRITZSCHE, V ;

BRADSHAW, AM .

SURFACE SCIENCE, 1994, 307 (1 -3 pt B) :632-638

[5] Current progress in understanding alkali metal adsorption on metal surfaces [J].

Diehl, RD ;

McGrath, R .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (05) :951-968

[6] Structural studies of alkali metal adsorption and coadsorption on metal surfaces [J].

Diehl, RD ;

McGrath, R .

SURFACE SCIENCE REPORTS, 1996, 23 (2-5) :43-+

[7]

Dirac PAM, 1930, P CAMB PHILOS SOC, V26, P376

[8] A density functional study of lithium bulk and surfaces [J].

Doll, K ;

Harrison, NM ;

Saunders, VR .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 11 (26) :5007-5019

[9] Theoretical study of chlorine adsorption on the Ag(111) surface [J].

Doll, K ;

Harrison, NM .

PHYSICAL REVIEW B, 2001, 63 (16)

[10] Chlorine adsorption on the Cu(111) surface [J].

Doll, K ;

Harrison, NM .

CHEMICAL PHYSICS LETTERS, 2000, 317 (3-5) :282-289

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