ADSORPTION OF CN ON NI(110) - AN EXPERIMENTAL AND THEORETICAL-STUDY

被引：24

作者：

RAMSEY, MG ^{[1
]}

STEINMULLER, D ^{[1
]}

NETZER, FP ^{[1
]}

KOSTLMEIER, S ^{[1
]}

LAUBER, J ^{[1
]}

ROSCH, N ^{[1
]}

机构：

[1] TECH UNIV MUNICH, LEHRSTUHL THEORET CHEM, D-85747 GARCHING, GERMANY

来源：

SURFACE SCIENCE | 1994年 / 307卷 / pt A期

关键词：

D O I：

10.1016/0039-6028(94)90374-3

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：

Saturation exposure of the Ni(110) surface to C2N2 at room temperature yields a well ordered c(2 x 2) CN overlayer with four characteristic ionisations that show distinctive angular effects in angle resolved ultraviolet photoemission spectroscopy (ARUPS) using polarised synchrotron radiation. Good azimuthal ordering is observed and application of selection rules indicates that the CN lies parallel to the surface with its molecular axis oriented along the [110BAR] azimuthal direction. Linear combination of Gaussian-type orbitals local density functional (LCGTO-LDF) cluster calculations probing various probable adsorption sites and geometries find CN lying flat in the grooves bridging second layer substrate atoms to be the favoured site. Bonding is effectuated mainly by ionic and lateral pi interaction. The barrier toward an upright orientation is calculated to be small. The good agreement between the experimental and theoretical results allows a reassessment of previously published photoemission data from other CN adsorption system

引用

页码：82 / 88

页数：7

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