| Au(111)上烷烃硫醇SAMs表面应力的理论研究 |
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| 作者单位： | 中国科学技术大学化学物理系,合肥,230026;中国科学技术大学化学物理系,合肥,230026;中国科学技术大学化学物理系,合肥,230026;中国科学技术大学化学物理系,合肥,230026 |
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| 基金项目： | 国家自然科学基金;安徽省自然科学基金 |
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| 摘 要： |
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| 关 键 词： | 自组织单分子层(SAMs) 表面应力 分子间作用力 格子气模型 |
Theoretical Study on Adsorbate-Induced Surface Stress in the Self-Assembly of Alkanethiols on Gold |
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| Authors: | Xie Rong Chen Dongming He Tianjing Liu Fanzhen |
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| Abstract: | By using the established statistical thermodynamic theory of adsorbate-induced surface stress of adsorption monolayer on the metal surface, the surface stress Δgin the self-assembly of alkane thiolson Au (111) surface has been calculated. The quantitative relations of the surfaces tress Δgwith the length of the alkyl chain of the molecule and with the coverage θ of molecules on Au (111) have been theoretically Studied respectively. The calculated results agree with Bergeretalis experiment, and especially the quantitative discrepancy between the theory and experiment on the sign of the surface stress has been resolved.Among various components of the adsorbate-adsorbate interaction energies in the ad layer, the substrate mediated interaction is significant for the adsorbate-induced surface stress, which shows that the indirect contribution of the adsorption energy of alkane thiols through the substrate-mediated interaction is very important.This physical mechanism is similar to that for chloride monolayer on the Au (111) electrode. |
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| Keywords: | Self-assembled monolayers (SAMs) Substrate-mediated interaction Surfacestress Latticegas mode |
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