Interpretation of x-ray emission spectra:: NO adsorbed on Ru(001)

被引：16

作者：

Staufer, M ^{[1
]}

Birkenheuer, U

Belling, T

Nörtemann, F

Rösch, N

Stichler, M

Keller, C

Wurth, W

Menzel, D

Pettersson, LGM

Föhlisch, A

Nilsson, A

机构：

[1] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany

[2] Tech Univ Munich, Phys Dept E20, D-85747 Garching, Germany

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

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 10期

关键词：

D O I：

10.1063/1.479232

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A density functional investigation of the x-ray emission spectrum of NO adsorbed on Ru(001) has been carried out using model cluster calculations. The dipole matrix elements governing the emission probability were evaluated in the frozen ground-state approximation. The resulting simulated spectra exhibit all characteristic features of the experimental data. A detailed analysis of the electronic structure of the model clusters permits a complete rationalization of all observed trends. Furthermore, a picture of the surface chemical bond results in which the classical Blyholder frontier orbital model is extended to a three-orbital description for both the pi and sigma interactions. Comparison of different adsorption sites reveals that threefold coordinated NO features a stronger orbital interaction with the substrate than NO adsorbed in an on-top position. (C) 1999 American Institute of Physics. [S0021-9606(99)01434-8].

引用

页码：4704 / 4713

页数：10

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