A THEORETICAL COMPARISON OF CO BONDING ON THE FE(100) SURFACE

被引：1
|
作者：
MEEHAN, TE
HEAD, JD
机构：
来源：
SURFACE SCIENCE | 1991年 / 243卷 / 1-3期
关键词：
D O I：
10.1016/0167-2584(91)90596-J
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：
Unrestricted Hartree-Fock (UHF) cluster calculations with the Constrained Space Orbital Variation (CSOV) analysis are used to compare the bonding in vertical on-top, vertical bridging and tilted CO on the Fe(100) surface. Large charge transfers and strong back donation effects are found in the tilted CO cluster consistent with the expectation that this structure is a precursor to CO dissociation. The UHF calculations also reveal that mainly minority spin Fe d electrons are donated to the Co pi * orbitals. A Qualitative interpretation of the recent spin polarized photoemission spectra for tilted Co on Fe(100) is presented.
引用
收藏
页码：L55 / L62
页数：8
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