CYANOGEN ON NI(110) - A MODEL CLUSTER STUDY USING THE LCGTO-LDF METHOD

被引：4

作者：

ACKERMANN, L ^{[1
]}

ROSCH, N ^{[1
]}

机构：

[1] TECH UNIV MUNICH, LEHRSTUHL THEORET CHEM, W-8046 GARCHING, GERMANY

来源：

CHEMICAL PHYSICS | 1992年 / 168卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(92)87160-B

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：

The linear combination of Gaussian-type orbitals local density functional (LCGTO-LDF) method has been applied to cluster models of C2N2 absorbed on Ni(110). Various chemisorption sites and orientations of the molecule have been probed, optimizing the adsorbate geometry for each of them. Vibrational frequencies related to the corresponding internal modes have been determined. The electronic structure of the adsorbate is analyzed in terms of the 1pi(g) and 1pi(u) level splitting and compared to ARUPS measurements. From these results, preference is given to adsorption complexes with the cyanogen molecule adsorbed on top of nickel atoms of the first crystal plane with the molecular axis parallel to the surface, but orthogonal to the troughs of the surface.

引用

页码：259 / 266

页数：8

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