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• W2054580211 abstract "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." @default.
• W2054580211 created "2016-06-24" @default.
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• W2054580211 date "2004-01-23" @default.
• W2054580211 modified "2023-10-12" @default.
• W2054580211 title "Theoretical study of<b><i>n</i></b>-alkane adsorption on metal surfaces" @default.
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• W2054580211 doi "https://doi.org/10.1103/physrevb.69.041403" @default.
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