Effect of a step defect on the adsorption of benzene on the (221) surface of nickel:: An ab initio study -: art. no. 115401

被引：24

作者：

Delle Site, L ^{[1
]}

Sebastiani, D ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55021 Mainz, Germany

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.70.115401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By employing an ab initio DFT approach we study the adsorption of benzene on a (221) step surface of nickel. We find an enhancement of about 0.3 eV for the maximum adsorption energy compared to that of the flat (111) surface. We perform an electron density analysis to characterize the nature of the molecule-surface bonds and compare it to the case of a flat (111) surface. We also find that the range of attraction in z direction is more extended than in the flat case; this result has important consequences in predicting adhesion properties of larger molecules, such as polymers at metal surfaces.

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页码：115401 / 1

页数：4

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