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Issue 43, 2016
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Density functional theory simulation of the adsorption of sulphur multilayers on Au(100)

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Abstract

The adsorption of sulphur multilayers on Au(100) has been studied using density functional theory (DFT) within the generalized gradient approximation (GGA). The first sulphur layer was adsorbed on the four-fold sites of the unreconstructed Au(100) surface forming a Image ID:c6cp04736j-t1.gif lattice. The experimental parameters of the Image ID:c6cp04736j-t2.gif lattice were reproduced taking into account the surface expansion of the topmost Au(100) layer. This expansion should occur when gold islands are formed after the lifting of hex-reconstruction, which allows the lateral movement of the gold atoms. The second sulphur layer, on top of the Image ID:c6cp04736j-t3.gif lattice, consisted of eight S atoms (octomer phase) in a quasi-rectangular arrangement. The structural optimization of the octomer phase was achieved in a specific spatial orientation with respect to the Image ID:c6cp04736j-t4.gif lattice. The analysis of Bader atomic charges and the projected density of states (PDOS) demonstrated that charge transfer from the Au(100) surface to the sulphur layers, sulphur chemisorption and sulphur–sulphur inter-layer mixing of electronic states control the formation of sulphur multilayers.

Graphical abstract: Density functional theory simulation of the adsorption of sulphur multilayers on Au(100)

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Publication details

The article was received on 07 Jul 2016, accepted on 24 Aug 2016 and first published on 25 Aug 2016


Article type: Paper
DOI: 10.1039/C6CP04736J
Citation: Phys. Chem. Chem. Phys., 2016,18, 29987-29998
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    Density functional theory simulation of the adsorption of sulphur multilayers on Au(100)

    C. E. Hernandez-Tamargo, R. Barzaga, H. Mikosch, J. A. Martínez, J. A. Herrera, M. H. Farías and M. P. Hernández, Phys. Chem. Chem. Phys., 2016, 18, 29987
    DOI: 10.1039/C6CP04736J

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