Theoretical Simulation of isocyanate (NCO) adsorption on the Ag(001) surface

被引：0
作者：
C. C. Boungou
M. N’dollo
B. R. Malonda-Boungou
P. S. Moussounda
T. Dintzer
机构：
[1] Université Marien Ngouabi,Groupe de Simulations Numériques en Magnétisme et Catalyse (GSMC), Faculté des Sciences et Techniques
[2] l’ Environnement et la Santé (ICPEES),Institut de Chimie et Procédés pour l’ Energie
来源：
Journal of the Korean Physical Society | 2016年 / 68卷
关键词：
Ab initio calculation; Density functional theory; Adsorption; Isocyanate; Silver; Electronic structures;
D O I：
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中图分类号：
学科分类号：
摘要：
The adsorption of isocyanate (NCO) on a Ag (001) surface with different coverages [θ = 0.25, 0.50, 0.75 and 1.00 monolayer (ML)] is studied by using density functional theory and the periodic slab model. Adsorption energies, geometrical parameters and work function changes are calculated. We found that the most energetic sites are the bridge for 0.25 ML and the hollow for 0.50, 0.75 and 1.00 ML. The change in the work function depends on both the adsorption site and the NCO coverage. A detailed analysis of the computed local density of states shows that the NCO π and σ states strongly interact with the Ag (pz, dz2) bands.
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页码：1192 / 1199
页数：7
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