Sapphire (0001) surface, clean and with d-metal overlayers

被引：221

作者：

Verdozzi, C

Jennison, DR

Schultz, PA

Sears, MP

机构：

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

[2] Univ Liverpool, IRCSS, Liverpool L69 3BX, Merseyside, England

来源：

PHYSICAL REVIEW LETTERS | 1999年 / 82卷 / 04期

关键词：

D O I：

10.1103/PhysRevLett.82.799

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present local density-functional results for structural and electronic properties of Al2O3(0001), clean and with Pt and Ag adsorption. Significant surface relaxations penetrate to the third oxygen layer, 5.2 Angstrom below the surface. The dominant mechanism of metal adhesion is polarization and is relatively weak (similar or equal to 0.4 and 0.6 eV/atom for Ag and Pt, respectively); however, isolated metal atoms bind up to 5X as strongly with an ionic bond induced by the surface Madelung potential.

引用

页码：799 / 802

页数：4

共 38 条

[21] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[22] First-principles study of the atomistic and electronic structure of the niobium-alpha-alumina(0001) interface
Kruse, C
Finnis, MW
Lin, JS
Payne, MC
Milman, VY
DeVita, A
Gillan, MJ
[J]. PHILOSOPHICAL MAGAZINE LETTERS, 1996, 73 (06) : 377 - 383
[23] MANASSIDIS I, 1993, SURF SCI LETT, V285, P517
[24] NOGUERA C, 1994, J PHYS III, V4, P1851, DOI 10.1051/jp3:1994104
[25] MODELING OF SUPPORTED METAL-CLUSTERS - A DENSITY-FUNCTIONAL STUDY OF CO CHEMISORPTION ON NI CLUSTERS DEPOSITED ON ALUMINA
PACCHIONI, G
ROSCH, N
[J]. SURFACE SCIENCE, 1994, 306 (1-2) : 169 - 178
[26] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
PERDEW, JP
ZUNGER, A
[J]. PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
[27] HARTREE-FOCK ABINITIO CHARACTERIZATION OF IONIC-CRYSTAL SURFACES WITH A SLAB MODEL - THE (0001) FACE OF ALPHA-AL2O3
PISANI, C
CAUSA, M
DOVESI, R
ROETTI, C
[J]. PROGRESS IN SURFACE SCIENCE, 1987, 25 (1-4) : 119 - 137
[28] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
[J]. MOLECULAR PHYSICS, 1969, 17 (02) : 197 - &
[29] SEARS MP, QUEST QUANTUM ELECT
[30] SONG, 1997, PHYS REV LETT, V79, P5062

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