Adsorption geometry of benzene on Pd(110): Results of first-principles calculations

被引：9

作者：

Favot, F ^{[1
]}

Dal Corso, A

Baldereschi, A

机构：

[1] Ecole Polytech Fed Lausanne, Inst Phys Appl, CH-1015 Lausanne, Switzerland

[2] SISSA, I-34014 Trieste, Italy

[3] INFM Trieste, I-34014 Trieste, Italy

[4] Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy

[5] Univ Trieste, INFM, I-34014 Trieste, Italy

来源：

EUROPHYSICS LETTERS | 2000年 / 52卷 / 06期

关键词：

D O I：

10.1209/epl/i2000-00494-8

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The atomic structure of the Pd(110)-c(4 x 2)-benzene system has been determined by means of ab initio slab calculations. A C-2 low-symmetry equilibrium configuration is predicted. The corresponding azimuthal angle theta similar to 11 degrees of the adsorbed molecule is partly due to lateral interactions. The aromatic ring looses planar geometry and the C-H, bonds bend away from the metal. STM images calculated for the C-2 configuration are compatible with recent experimental data.

引用

页码：698 / 704

页数：7

共 19 条

[1] STRUCTURE AND ELECTRONIC FACTORS IN BENZENE COORDINATION TO CR(CO)3 AND TO CLUSTER-MODELS OF NI, PT, AND AG(111) SURFACES [J].

ANDERSON, AB ;

MCDEVITT, MR ;

URBACH, FL .

SURFACE SCIENCE, 1984, 146 (01) :80-92

[2]

CHIAROTTI G, 1995, LANDOLTBORNSTEIN C, V24

[3] Imaging benzene on nickel and copper {110} surfaces with low temperature STM: the adsorption site [J].

Doering, M ;

Rust, HP ;

Briner, BG ;

Bradshaw, AM .

SURFACE SCIENCE, 1998, 410 (2-3) :L736-L740

[4] AZIMUTHAL REORIENTATION OF ABSORBED MOLECULES INDUCED BY LATERAL INTERACTIONS - BENZENE NI(110) [J].

HUBER, W ;

WEINELT, M ;

ZEBISCH, P ;

STEINRUCK, HP .

SURFACE SCIENCE, 1991, 253 (1-3) :72-98

[5] THE ADSORPTION OF BENZENE ON NI(111) [J].

JING, Z ;

WHITTEN, JL .

SURFACE SCIENCE, 1991, 250 (1-3) :147-158

[6] The local adsorption geometry of benzene on Ni(110) at low coverage [J].

Kang, JH ;

Toomes, RL ;

Robinson, J ;

Woodruff, DP ;

Schaff, O ;

Terborg, R ;

Lindsay, R ;

Baumgärtel, P ;

Bradshaw, AM .

SURFACE SCIENCE, 2000, 448 (01) :23-32

[7] HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS [J].

METHFESSEL, M ;

PAXTON, AT .

PHYSICAL REVIEW B, 1989, 40 (06) :3616-3621

[8] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[9] COMPARISON OF BENZENE ADSORPTION ON NI(111) AND NI(100) [J].

MYERS, AK ;

SCHOOFS, GR ;

BENZIGER, JB .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (09) :2230-2232

[10] DETERMINATION OF STRUCTURE AND ORIENTATION OF ORGANIC-MOLECULES ON METAL-SURFACES [J].

NETZER, FP .

VACUUM, 1990, 41 (1-3) :49-53

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