3×2√3 ight)R30° and 2√3×3. For the non-dissociative adsorption of C3H7SH at the saturated coverage, both the adsorption configurations and adsorption energies are almost the same for the three surface structures. But for the dissociated C3H7S group, the adsorption energies of surface structures of (2√3×2√3 ight)R30° and 2√3×3 are about 0.05-0.07 eV higher than that of the (3×3) surface structure. Effects of the van der Waals interaction on the adsorption configuration and energy are investigated by the DFT-D2 method. For the non-dissociative adsorption of C3H7SH/Au(111) system at a saturated coverage of 1/3, the van der Waals interaction reduces the interaction distance between the adsorbate and the substrate, and corrects the adsorption energy by 0.53 eV, which is close to experimental result."/>     Theoretical study of adsorption of propanethiol on Au(111) surface at different coverages
Acta Physica Sinica
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Acta Phys. Sin  2013, Vol. 62 Issue (22): 223101     doi:10.7498/aps.62.223101
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Theoretical study of adsorption of propanethiol on Au(111) surface at different coverages
Ran Run-Xin, Fan Xiao-Li, Yang Yong-Liang, Fang Xiao-Liang
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China
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