Adiabatic potential-energy surface of O2/Al(111):: rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction

被引：46

作者：

Yourdshahyan, Y ^{[1
]}

Razaznejad, B

Lundqvist, BI

机构：

[1] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[2] Univ Gothenburg, SE-41296 Gothenburg, Sweden

来源：

SOLID STATE COMMUNICATIONS | 2001年 / 117卷 / 09期

关键词：

metals; spin-orbit effects; spin dynamics;

D O I：

10.1016/S0038-1098(00)00509-3

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Extensive density-functional calculations of the adiabatic potential-energy hypersurface for O-2 adsorption on the Al(111) surface present (i) an entrance-channel barrier only under some very rare conditions and (ii) a molecularly chemisorbed intermediate state for a non-parallel molecule. The predicted metastable molecular state is stabilized by a Hund's rule spin effect on the very inequivalent oxygen atoms of the non-parallel O-2 in the strong Al-surface field. It provides a source for abstraction, i.e. dissociative decay by emission of one oxygen atom. (C) 2001 Published by Elsevier Science Ltd.

引用

页码：531 / 535

页数：5

共 36 条

[1] HREELS STUDY OF THE OXIDATION OF AL(111) BETWEEN 300-K AND 20-K [J].

ASTALDI, C ;

GENG, P ;

JACOBI, K .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1987, 44 :175-182

[2] Abstractive chemisorption of O2 on Al(111) [J].

Binetti, M ;

Weisse, O ;

Hasselbrink, E ;

Komrowski, AJ ;

Kummel, AC .

FARADAY DISCUSSIONS, 2000, 117 :313-320

[3] NONADIABATIC SURFACE-REACTION - MECHANISM OF ELECTRON-EMISSION IN THE CS+O-2 SYSTEM [J].

BOTTCHER, A ;

IMBECK, R ;

MORGANTE, A ;

ERTL, G .

PHYSICAL REVIEW LETTERS, 1990, 65 (16) :2035-2037

[4] SURFACE MIGRATION OF HOT ADATOMS IN THE COURSE OF DISSOCIATIVE CHEMISORPTION OF OXYGEN ON AL(111) [J].

BRUNE, H ;

WINTTERLIN, J ;

BEHM, RJ ;

ERTL, G .

PHYSICAL REVIEW LETTERS, 1992, 68 (05) :624-626

[5] Molecular precursors in the dissociative adsorption of O-2 on Pt(111) [J].

Eichler, A ;

Hafner, J .

PHYSICAL REVIEW LETTERS, 1997, 79 (22) :4481-4484

[6] TRANSIENT HYPERTHERMAL DIFFUSION FOLLOWING DISSOCIATIVE CHEMISORPTION - A MOLECULAR-DYNAMICS STUDY [J].

ENGDAHL, C ;

WAHNSTROM, G .

SURFACE SCIENCE, 1994, 312 (03) :429-440

[7] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421

[8] ELECTRON-TRANSFER PATHWAYS IN DYNAMIC PROCESSES - CL-2 ON K [J].

HELLBERG, L ;

STROMQUIST, J ;

KASEMO, B ;

LUNDQVIST, BI .

PHYSICAL REVIEW LETTERS, 1995, 74 (23) :4742-4745

[9] SELF-CONSISTENT CALCULATION OF MOLECULAR CHEMISORPTION ON METALS [J].

HJELMBERG, H ;

LUNDQVIST, BI ;

NORSKOV, JK .

PHYSICA SCRIPTA, 1979, 20 (02) :192-201

[10] ADSORPTION AND CONDENSATION OF OXYGEN ON ALUMINUM AT LOW-TEMPERATURE [J].

HOFMANN, P ;

HORN, K ;

BRADSHAW, AM ;

JACOBI, K .

SURFACE SCIENCE, 1979, 82 (02) :L610-L614

← 1 2 3 4 →