Direct experimental measurement of donation/back-donation in unsaturated hydrocarbon bonding to metals

被引：46

作者：

Triguero, L

Föhlisch, A

Väterlein, P

Hasselström, J

Weinelt, M

Pettersson, LGM

Luo, Y

Ågren, H

Nilsson, A

机构：

[1] Uppsala Univ, Dept Phys, S-75121 Uppsala, Sweden

[2] Univ Stockholm, FYSIKUM, S-11385 Stockholm, Sweden

[3] Royal Inst Technol, S-10044 Stockholm, Sweden

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 122卷 / 49期

关键词：

D O I：

10.1021/ja0016710

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using resonant and off-resonant X-ray emission spectroscopy, in combination with ground-state density functional calculations, we examine the electronic structure of chemisarbed ethylene and benzene on thr Cu(110) surface to investigate the suitability of the donation/back-donation bonding model given by Dewar(1) and Chart and Duncanson(2) (DCD) for the interaction of unsaturated hydrocarbons with metal surfaces. We give an experimental verification of the DCD model and find donation/back-donation to be twice as large for ethylene as for benzene. In particular, the degree of sigma-pi mixing (rehybridization) is found to correspond to the amount of donation/back-donation, which is put in relation to the aromatic and nonaromatic pi characters of benzene and ethylene, respectively.

引用

页码：12310 / 12316

页数：7

共 36 条

[1]

[Anonymous], 1983, CONCEPTS MODELS INOR

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] Nature of the surface chemical bond in N2 On Ni(100) studied by x-ray-emission spectroscopy and ab initio calculations [J].

Bennich, P ;

Wiell, T ;

Karis, O ;

Weinelt, M ;

Wassdahl, N ;

Nilsson, A ;

Nyberg, M ;

Pettersson, LGM ;

Stohr, J ;

Samant, M .

PHYSICAL REVIEW B, 1998, 57 (15) :9274-9284

[4] Adsorbate site determination with the scanning tunneling microscope: C2H4 on Cu{110} [J].

Buisset, J ;

Rust, HP ;

Schweizer, EK ;

Cramer, L ;

Bradshaw, AM .

PHYSICAL REVIEW B, 1996, 54 (15) :10373-10376

[5]

CASIDA ME, 1997, DEMON KS VERSION 4 0

[6] OLEFIN CO-ORDINATION COMPOUNDS .3. INFRA-RED SPECTRA AND STRUCTURE - ATTEMPTED PREPARATION OF ACETYLENE COMPLEXES [J].

CHATT, J ;

DUNCANSON, LA .

JOURNAL OF THE CHEMICAL SOCIETY, 1953, (OCT) :2939-2947

[7]

Cotton F.A., 1988, Advanced Inorganic Chemistry

[8]

Dewar M. J. S., 1951, B SOC CHIM FR, pC79

[9]

Föhlisch A, 2000, J CHEM PHYS, V112, P1946, DOI 10.1063/1.480773

[10]

FOHLISCH A, 2000, IN PRESS PHYS REV LE

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