Density functional periodic study of CO adsorption on the Pd3Mn(100) alloy surface: Comparison with Pd(100)

Delbecq F.; Sautet P.

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Density functional periodic study of CO adsorption on the Pd3Mn(100) alloy surface: Comparison with Pd(100)

机译：CO在Pd3Mn（100）合金表面吸附的密度泛函周期性研究：与Pd（100）的比较

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Self-consistent calculations based on density-functional theory with gradient corrections are used to compare the electronic and chemisorptive properties of Pd(100) and Pd3Mn(100). There are two types of Pd3Mn(100) surfaces, one with only Pd atoms (A) and one with Pd and Mn atoms alternately ordered (B). The study of five-layer slabs shows that, for both surfaces, the surface Pd atoms are negatively charged by an electron transfer from the Mn atoms and that the "giant" magnetic moments existing on Mn atoms in the bulk art: retained. For CO adsorption on Pd,Mn(100) (A), the adsorption sites are in the same stability order as for Pd(100), with the on-top site less stable than the bridge and the hollow ones while the binding energies are slightly weaker. In the case of Pd,Mn(100) (B), the stability order is totally different, with the on-top site on Pd far more stable than the other sites. It is pointed out that CO adsorption on a magnetic atom is less favorable than on a nonmagnetic one, in relation with an adsorption-induced diminution of the magnetic moment. The results are interpreted in terms of orbital interactions. [S0163-1829(99)03308-1]. [References: 78]

机译：基于密度泛函理论和梯度校正的自洽计算用于比较Pd（100）和Pd3Mn（100）的电子和化学吸附性能。有两种类型的Pd3Mn（100）表面，一种仅具有Pd原子（A），另一种具有Pd和Mn原子交替排列的表面（B）。对五层平板的研究表明，对于两个表面，表面Pd原子都通过来自Mn原子的电子转移而带负电，并且在现有技术中，存在于Mn原子上的“巨大”磁矩得以保留。对于CO在Pd，Mn（100）（A）上的吸附，其吸附位点与Pd（100）处于相同的稳定性顺序，顶部位点的稳定性低于桥键和空心位点，而结合能为稍弱。在Pd，Mn（100）（B）的情况下，稳定性顺序完全不同，Pd的顶部位置比其他位置稳定得多。要指出的是，与吸附引起的磁矩的减小有关，CO在磁性原子上的吸附比在非磁性原子上的吸附差。根据轨道相互作用来解释结果。 [S0163-1829（99）03308-1]。 [参考：78]

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《Physical Review, B. Condensed Matter》 |1999年第7期|共12页
作者
Delbecq F.; Sautet P.;
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正文语种 eng
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Transition-metal surfaces; Carbon-monoxide adsorption; Single-crystal alloy; Tight-binding model; Electronic-properties; Chemical-properties; Gradient corrections; Bimetallic surfaces; Chemisorption; Overlayers;

机译：过渡金属表面;一氧化碳吸附;单晶合金;紧密结合模型;电子性质;化学性质;梯度校正;双金属表面;化学吸附;覆盖层;

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1. Density functional periodic study of CO adsorption on the Pd3Mn(100) alloy surface: Comparison with Pd(100) [J] . Delbecq F., Sautet P. Physical Review, B. Condensed Matter . 1999,第7期

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Density functional periodic study of CO adsorption on the Pd3Mn(100) alloy surface: Comparison with Pd(100)

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