Theoretical study of n-alkane adsorption on metal surfaces
Theoretical study of n-alkane adsorption on metal surfaces
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DOI：
10.1103/physrevb.69.041403
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发表时间：
2004-01-01
影响因子：
3.7
通讯作者：
Seki, K
中科院分区：
文献类型：
--
作者：
Morikawa, Y;Ishii, H;Seki, K
采用密度泛函理论计算方法，在广义梯度近似下研究了正构烷烃与金属表面的相互作用。我们表明，虽然GGA不能很好地再现物理吸附能，我们的计算可以再现实验观察到的功函数的变化和软化的CH拉伸模式相当不错。我们还表明，最重要的因素决定其依赖于金属基板是分子和基板之间的距离。
The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the distance between the molecule and the substrate.